id	sid	tid	token	lemma	pos
can-996	1	1	31	31	NUM
can-996	1	2	characterization	characterization	NOUN
can-996	1	3	and	and	CCONJ
can-996	1	4	application	application	NOUN
can-996	1	5	of	of	ADP
can-996	1	6	nanomaterials	nanomaterial	NOUN
can-996	1	7	(	(	PUNCT
can-996	1	8	2021	2021	NUM
can-996	1	9	)	)	PUNCT
can-996	1	10	volume	volume	NOUN
can-996	1	11	4	4	NUM
can-996	1	12	issue	issue	NOUN
can-996	1	13	1	1	NUM
can-996	1	14	doi:10.24294	doi:10.24294	NOUN
can-996	1	15	/	/	SYM
can-996	1	16	can.v4i1.996	can.v4i1.996	VERB
can-996	1	17	original	original	ADJ
can-996	1	18	research	research	NOUN
can-996	1	19	article	article	NOUN
can-996	1	20	a	a	DET
can-996	1	21	theoretical	theoretical	ADJ
can-996	1	22	study	study	NOUN
can-996	1	23	of	of	ADP
can-996	1	24	(	(	PUNCT
can-996	1	25	9	9	NUM
can-996	1	26	,	,	PUNCT
can-996	1	27	0	0	NUM
can-996	1	28	)	)	PUNCT
can-996	1	29	singlewalled	singlewalle	VERB
can-996	1	30	carbon	carbon	NOUN
can-996	1	31	nanotubes	nanotube	NOUN
can-996	1	32	using	use	VERB
can-996	1	33	quantum	quantum	ADJ
can-996	1	34	mechanical	mechanical	ADJ
can-996	1	35	techniques	technique	NOUN
can-996	1	36	deepa	deepa	PROPN
can-996	1	37	sharma1	sharma1	PROPN
can-996	1	38	*	*	PROPN
can-996	1	39	,	,	PUNCT
can-996	1	40	neena	neena	PROPN
can-996	1	41	jaggi2	jaggi2	PROPN
can-996	1	42	1	1	NUM
can-996	1	43	sus	sus	PROPN
can-996	1	44	govt	govt	NOUN
can-996	1	45	.	.	PUNCT
can-996	2	1	college	college	NOUN
can-996	2	2	,	,	PUNCT
can-996	2	3	matak	matak	NOUN
can-996	2	4	-	-	PUNCT
can-996	2	5	majri	majri	VERB
can-996	2	6	(	(	PUNCT
can-996	2	7	indri	indri	NOUN
can-996	2	8	)	)	PUNCT
can-996	2	9	,	,	PUNCT
can-996	2	10	haryana	haryana	PROPN
can-996	2	11	-	-	PROPN
can-996	2	12	india	india	PROPN
can-996	2	13	.	.	PUNCT
can-996	3	1	e	e	X
can-996	3	2	-	-	NOUN
can-996	3	3	mail	mail	NOUN
can-996	3	4	:	:	PUNCT
can-996	3	5	bhargava.dp@gmail.com	bhargava.dp@gmail.com	PROPN
can-996	3	6	2	2	NUM
can-996	3	7	national	national	PROPN
can-996	3	8	institute	institute	PROPN
can-996	3	9	of	of	ADP
can-996	3	10	technology	technology	PROPN
can-996	3	11	,	,	PUNCT
can-996	3	12	kurukshetra-(haryana)-india	kurukshetra-(haryana)-india	PROPN
can-996	3	13	abstract	abstract	ADJ
can-996	3	14	first	first	ADJ
can-996	3	15	principles	principle	NOUN
can-996	3	16	simulation	simulation	NOUN
can-996	3	17	studies	study	NOUN
can-996	3	18	using	use	VERB
can-996	3	19	the	the	DET
can-996	3	20	density	density	NOUN
can-996	3	21	functional	functional	ADJ
can-996	3	22	theory	theory	NOUN
can-996	3	23	have	have	AUX
can-996	3	24	been	be	AUX
can-996	3	25	performed	perform	VERB
can-996	3	26	on	on	ADP
can-996	3	27	(	(	PUNCT
can-996	3	28	9	9	NUM
can-996	3	29	,	,	PUNCT
can-996	3	30	0	0	NUM
can-996	3	31	)	)	PUNCT
can-996	3	32	zigzag	zigzag	NOUN
can-996	3	33	singlewalled	singlewalle	VERB
can-996	3	34	carbon	carbon	NOUN
can-996	3	35	nanotube	nanotube	NOUN
can-996	3	36	(	(	PUNCT
can-996	3	37	swcnt	swcnt	ADJ
can-996	3	38	)	)	PUNCT
can-996	3	39	to	to	PART
can-996	3	40	investigate	investigate	VERB
can-996	3	41	its	its	PRON
can-996	3	42	electronic	electronic	ADJ
can-996	3	43	,	,	PUNCT
can-996	3	44	optical	optical	ADJ
can-996	3	45	and	and	CCONJ
can-996	3	46	thermodynamic	thermodynamic	ADJ
can-996	3	47	properties	property	NOUN
can-996	3	48	using	use	VERB
can-996	3	49	castep	castep	NOUN
can-996	3	50	(	(	PUNCT
can-996	3	51	cambridge	cambridge	PROPN
can-996	3	52	sequential	sequential	ADJ
can-996	3	53	total	total	ADJ
can-996	3	54	energy	energy	NOUN
can-996	3	55	package	package	NOUN
can-996	3	56	)	)	PUNCT
can-996	3	57	and	and	CCONJ
can-996	3	58	dftb	dftb	VERB
can-996	3	59	(	(	PUNCT
can-996	3	60	density	density	NOUN
can-996	3	61	functional	functional	ADJ
can-996	3	62	based	base	VERB
can-996	3	63	tight	tight	ADJ
can-996	3	64	binding	bind	VERB
can-996	3	65	)	)	PUNCT
can-996	3	66	modules	module	NOUN
can-996	3	67	of	of	ADP
can-996	3	68	the	the	DET
can-996	3	69	material	material	NOUN
can-996	3	70	studio	studio	NOUN
can-996	3	71	software	software	NOUN
can-996	3	72	version	version	NOUN
can-996	3	73	7.0	7.0	NUM
can-996	3	74	.	.	PUNCT
can-996	4	1	various	various	ADJ
can-996	4	2	functionals	functional	NOUN
can-996	4	3	and	and	CCONJ
can-996	4	4	sub	sub	NOUN
can-996	4	5	-	-	NOUN
can-996	4	6	functionals	functional	NOUN
can-996	4	7	available	available	ADJ
can-996	4	8	in	in	ADP
can-996	4	9	the	the	DET
can-996	4	10	castep	castep	NOUN
can-996	4	11	module	module	NOUN
can-996	4	12	(	(	PUNCT
can-996	4	13	using	use	VERB
can-996	4	14	pulay	pulay	NOUN
can-996	4	15	density	density	NOUN
can-996	4	16	mixing	mix	VERB
can-996	4	17	treatment	treatment	NOUN
can-996	4	18	of	of	ADP
can-996	4	19	electrons	electron	NOUN
can-996	4	20	)	)	PUNCT
can-996	4	21	and	and	CCONJ
can-996	4	22	various	various	ADJ
can-996	4	23	eigen	eigen	PROPN
can-996	4	24	-	-	PUNCT
can-996	4	25	solvers	solver	NOUN
can-996	4	26	and	and	CCONJ
can-996	4	27	smearing	smear	VERB
can-996	4	28	schemes	scheme	NOUN
can-996	4	29	available	available	ADJ
can-996	4	30	in	in	ADP
can-996	4	31	the	the	DET
can-996	4	32	dftb	dftb	NOUN
can-996	4	33	module	module	NOUN
can-996	4	34	(	(	PUNCT
can-996	4	35	using	use	VERB
can-996	4	36	smart	smart	ADJ
can-996	4	37	algorithm	algorithm	NOUN
can-996	4	38	)	)	PUNCT
can-996	4	39	have	have	AUX
can-996	4	40	been	be	AUX
can-996	4	41	tried	try	VERB
can-996	4	42	out	out	ADP
can-996	4	43	to	to	PART
can-996	4	44	chalk	chalk	VERB
can-996	4	45	out	out	ADP
can-996	4	46	the	the	DET
can-996	4	47	electronic	electronic	ADJ
can-996	4	48	structure	structure	NOUN
can-996	4	49	.	.	PUNCT
can-996	5	1	the	the	DET
can-996	5	2	analytically	analytically	ADV
can-996	5	3	deduced	deduce	VERB
can-996	5	4	values	value	NOUN
can-996	5	5	of	of	ADP
can-996	5	6	the	the	DET
can-996	5	7	band	band	NOUN
can-996	5	8	gap	gap	NOUN
can-996	5	9	obtained	obtain	VERB
can-996	5	10	were	be	AUX
can-996	5	11	compared	compare	VERB
can-996	5	12	with	with	ADP
can-996	5	13	the	the	DET
can-996	5	14	experimentally	experimentally	ADV
can-996	5	15	determined	determine	VERB
can-996	5	16	value	value	NOUN
can-996	5	17	reported	report	VERB
can-996	5	18	in	in	ADP
can-996	5	19	the	the	DET
can-996	5	20	literature	literature	NOUN
can-996	5	21	.	.	PUNCT
can-996	6	1	by	by	ADP
can-996	6	2	comparison	comparison	NOUN
can-996	6	3	,	,	PUNCT
can-996	6	4	combination	combination	NOUN
can-996	6	5	of	of	ADP
can-996	6	6	anderson	anderson	PROPN
can-996	6	7	smearing	smearing	PROPN
can-996	6	8	scheme	scheme	NOUN
can-996	6	9	and	and	CCONJ
can-996	6	10	standard	standard	ADJ
can-996	6	11	diaogonalizer	diaogonalizer	NOUN
can-996	6	12	produced	produce	VERB
can-996	6	13	best	good	ADJ
can-996	6	14	results	result	NOUN
can-996	6	15	in	in	ADP
can-996	6	16	dftb	dftb	NOUN
can-996	6	17	module	module	NOUN
can-996	6	18	while	while	SCONJ
can-996	6	19	in	in	ADP
can-996	6	20	the	the	DET
can-996	6	21	castep	castep	NOUN
can-996	6	22	module	module	NOUN
can-996	6	23	,	,	PUNCT
can-996	6	24	gga	gga	NOUN
can-996	6	25	(	(	PUNCT
can-996	6	26	general	general	ADJ
can-996	6	27	gradient	gradient	NOUN
can-996	6	28	approximation	approximation	NOUN
can-996	6	29	)	)	PUNCT
can-996	6	30	functional	functional	ADJ
can-996	6	31	with	with	ADP
can-996	6	32	rpbe	rpbe	PROPN
can-996	6	33	(	(	PUNCT
can-996	6	34	revised	revise	VERB
can-996	6	35	-	-	PUNCT
can-996	6	36	perdew	perdew	NOUN
can-996	6	37	-	-	PUNCT
can-996	6	38	burke	burke	NOUN
can-996	6	39	-	-	PUNCT
can-996	6	40	ernzerh	ernzerh	NOUN
can-996	6	41	)	)	PUNCT
can-996	6	42	as	as	SCONJ
can-996	6	43	sub	sub	ADJ
can-996	6	44	-	-	ADJ
can-996	6	45	functional	functional	ADJ
can-996	6	46	was	be	AUX
can-996	6	47	found	find	VERB
can-996	6	48	to	to	PART
can-996	6	49	be	be	AUX
can-996	6	50	the	the	DET
can-996	6	51	most	most	ADV
can-996	6	52	consistent	consistent	ADJ
can-996	6	53	.	.	PUNCT
can-996	7	1	these	these	DET
can-996	7	2	optimized	optimize	VERB
can-996	7	3	parameters	parameter	NOUN
can-996	7	4	were	be	AUX
can-996	7	5	then	then	ADV
can-996	7	6	used	use	VERB
can-996	7	7	to	to	PART
can-996	7	8	determine	determine	VERB
can-996	7	9	various	various	ADJ
can-996	7	10	electronic	electronic	ADJ
can-996	7	11	,	,	PUNCT
can-996	7	12	optical	optical	ADJ
can-996	7	13	and	and	CCONJ
can-996	7	14	thermodynamic	thermodynamic	ADJ
can-996	7	15	properties	property	NOUN
can-996	7	16	of	of	ADP
can-996	7	17	(	(	PUNCT
can-996	7	18	9	9	NUM
can-996	7	19	,	,	PUNCT
can-996	7	20	0	0	NUM
can-996	7	21	)	)	PUNCT
can-996	7	22	singlewalled	singlewalle	VERB
can-996	7	23	nanotube	nanotube	NOUN
can-996	7	24	.	.	PUNCT
can-996	8	1	(	(	PUNCT
can-996	8	2	9	9	NUM
can-996	8	3	,	,	PUNCT
can-996	8	4	0	0	NUM
can-996	8	5	)	)	PUNCT
can-996	8	6	singlewalled	singlewalle	VERB
can-996	8	7	nanotube	nanotube	NOUN
can-996	8	8	,	,	PUNCT
can-996	8	9	which	which	PRON
can-996	8	10	is	be	AUX
can-996	8	11	extensively	extensively	ADV
can-996	8	12	being	be	AUX
can-996	8	13	used	use	VERB
can-996	8	14	for	for	ADP
can-996	8	15	sensing	sense	VERB
can-996	8	16	nh3	nh3	NOUN
can-996	8	17	,	,	PUNCT
can-996	8	18	ch4	ch4	PROPN
can-996	8	19	&	&	CCONJ
can-996	8	20	no2	no2	PROPN
can-996	8	21	,	,	PUNCT
can-996	8	22	has	have	AUX
can-996	8	23	been	be	AUX
can-996	8	24	picked	pick	VERB
can-996	8	25	up	up	ADP
can-996	8	26	in	in	ADP
can-996	8	27	particular	particular	ADJ
can-996	8	28	as	as	SCONJ
can-996	8	29	it	it	PRON
can-996	8	30	is	be	AUX
can-996	8	31	reported	report	VERB
can-996	8	32	to	to	PART
can-996	8	33	exhibit	exhibit	VERB
can-996	8	34	a	a	DET
can-996	8	35	finite	finite	ADJ
can-996	8	36	energy	energy	NOUN
can-996	8	37	band	band	NOUN
can-996	8	38	gap	gap	NOUN
can-996	8	39	in	in	ADP
can-996	8	40	contrast	contrast	NOUN
can-996	8	41	to	to	ADP
can-996	8	42	its	its	PRON
can-996	8	43	expected	expect	VERB
can-996	8	44	metallic	metallic	ADJ
can-996	8	45	nature	nature	NOUN
can-996	8	46	.	.	PUNCT
can-996	9	1	the	the	DET
can-996	9	2	study	study	NOUN
can-996	9	3	is	be	AUX
can-996	9	4	of	of	ADP
can-996	9	5	utmost	utmost	ADJ
can-996	9	6	significance	significance	NOUN
can-996	9	7	as	as	SCONJ
can-996	9	8	it	it	PRON
can-996	9	9	not	not	PART
can-996	9	10	only	only	ADV
can-996	9	11	probes	probe	NOUN
can-996	9	12	and	and	CCONJ
can-996	9	13	validates	validate	VERB
can-996	9	14	the	the	DET
can-996	9	15	simulation	simulation	NOUN
can-996	9	16	route	route	NOUN
can-996	9	17	for	for	ADP
can-996	9	18	predicting	predict	VERB
can-996	9	19	suitable	suitable	ADJ
can-996	9	20	properties	property	NOUN
can-996	9	21	of	of	ADP
can-996	9	22	nanomaterials	nanomaterial	NOUN
can-996	9	23	but	but	CCONJ
can-996	9	24	also	also	ADV
can-996	9	25	throws	throw	VERB
can-996	9	26	light	light	NOUN
can-996	9	27	on	on	ADP
can-996	9	28	the	the	DET
can-996	9	29	comparative	comparative	ADJ
can-996	9	30	efficacy	efficacy	NOUN
can-996	9	31	of	of	ADP
can-996	9	32	the	the	DET
can-996	9	33	different	different	ADJ
can-996	9	34	approximation	approximation	NOUN
can-996	9	35	and	and	CCONJ
can-996	9	36	rationalization	rationalization	NOUN
can-996	9	37	quantum	quantum	ADJ
can-996	9	38	mechanical	mechanical	ADJ
can-996	9	39	techniques	technique	NOUN
can-996	9	40	used	use	VERB
can-996	9	41	in	in	ADP
can-996	9	42	simulation	simulation	NOUN
can-996	9	43	studies	study	NOUN
can-996	9	44	.	.	PUNCT
can-996	10	1	keywords	keyword	NOUN
can-996	10	2	:	:	PUNCT
can-996	10	3	simulation	simulation	NOUN
can-996	10	4	;	;	PUNCT
can-996	10	5	density	density	NOUN
can-996	10	6	functional	functional	ADJ
can-996	10	7	theory	theory	NOUN
can-996	10	8	;	;	PUNCT
can-996	10	9	molecular	molecular	ADJ
can-996	10	10	modeling	modeling	NOUN
can-996	10	11	;	;	PUNCT
can-996	10	12	castep	castep	NOUN
can-996	10	13	;	;	PUNCT
can-996	10	14	dftb	dftb	VERB
can-996	10	15	;	;	PUNCT
can-996	10	16	swcnt	swcnt	SCONJ
can-996	10	17	article	article	NOUN
can-996	10	18	info	info	NOUN
can-996	10	19	received	receive	VERB
can-996	10	20	:	:	PUNCT
can-996	10	21	26	26	NUM
can-996	10	22	december	december	PROPN
can-996	10	23	2020	2020	NUM
can-996	10	24	accepted	accept	VERB
can-996	10	25	:	:	PUNCT
can-996	10	26	12	12	NUM
can-996	10	27	february	february	PROPN
can-996	10	28	2021	2021	NUM
can-996	10	29	available	available	ADJ
can-996	10	30	online	online	NOUN
can-996	10	31	:	:	PUNCT
can-996	10	32	21	21	NUM
can-996	10	33	february	february	NOUN
can-996	10	34	2021	2021	NUM
can-996	10	35	copyright	copyright	NOUN
can-996	10	36	copyright	copyright	NOUN
can-996	10	37	©	©	PROPN
can-996	10	38	2021	2021	NUM
can-996	10	39	deepa	deepa	PROPN
can-996	10	40	sharma	sharma	PROPN
can-996	10	41	,	,	PUNCT
can-996	10	42	et	et	PROPN
can-996	10	43	al	al	PROPN
can-996	10	44	.	.	PROPN
can-996	10	45	enpress	enpress	PROPN
can-996	10	46	publisher	publisher	PROPN
can-996	10	47	llc	llc	PROPN
can-996	10	48	.	.	PUNCT
can-996	11	1	this	this	DET
can-996	11	2	work	work	NOUN
can-996	11	3	is	be	AUX
can-996	11	4	licensed	license	VERB
can-996	11	5	under	under	ADP
can-996	11	6	the	the	DET
can-996	11	7	creative	creative	ADJ
can-996	11	8	commons	common	NOUN
can-996	11	9	attributionnoncommercial	attributionnoncommercial	ADJ
can-996	11	10	4.0	4.0	NUM
can-996	11	11	international	international	ADJ
can-996	11	12	license	license	NOUN
can-996	11	13	(	(	PUNCT
can-996	11	14	cc	cc	NOUN
can-996	11	15	by	by	ADP
can-996	11	16	-	-	PUNCT
can-996	11	17	nc	nc	PROPN
can-996	11	18	4.0	4.0	NUM
can-996	11	19	)	)	PUNCT
can-996	11	20	.	.	PUNCT
can-996	12	1	https://creativecommons.org/licenses/bync/4.0/	https://creativecommons.org/licenses/bync/4.0/	PROPN
can-996	12	2	1	1	X
can-996	12	3	.	.	X
can-996	12	4	introduction	introduction	NOUN
can-996	12	5	since	since	SCONJ
can-996	12	6	the	the	DET
can-996	12	7	advent	advent	NOUN
can-996	12	8	of	of	ADP
can-996	12	9	carbon	carbon	NOUN
can-996	12	10	nanotubes	nanotube	NOUN
can-996	12	11	by	by	ADP
can-996	12	12	iijima	iijima	PROPN
can-996	12	13	in	in	ADP
can-996	12	14	1991[1	1991[1	NUM
can-996	12	15	]	]	PUNCT
can-996	12	16	and	and	CCONJ
can-996	12	17	subsequent	subsequent	ADJ
can-996	12	18	synthesis	synthesis	NOUN
can-996	12	19	of	of	ADP
can-996	12	20	singlewalled	singlewalle	VERB
can-996	12	21	carbon	carbon	NOUN
can-996	12	22	nanotubes	nanotube	NOUN
can-996	12	23	(	(	PUNCT
can-996	12	24	swcnts	swcnt	NOUN
can-996	12	25	)	)	PUNCT
can-996	12	26	by	by	ADP
can-996	12	27	iijima[2	iijima[2	NOUN
can-996	12	28	]	]	PUNCT
can-996	12	29	&	&	CCONJ
can-996	12	30	bethune[3	bethune[3	PROPN
can-996	12	31	]	]	PUNCT
can-996	12	32	,	,	PUNCT
can-996	12	33	singlewalled	singlewalle	VERB
can-996	12	34	carbon	carbon	NOUN
can-996	12	35	nanotubes	nanotube	NOUN
can-996	12	36	have	have	AUX
can-996	12	37	grabbed	grab	VERB
can-996	12	38	utmost	utmost	ADJ
can-996	12	39	attention	attention	NOUN
can-996	12	40	because	because	SCONJ
can-996	12	41	of	of	ADP
can-996	12	42	their	their	PRON
can-996	12	43	mesmerizing	mesmerizing	ADJ
can-996	12	44	electrical[4,5	electrical[4,5	NOUN
can-996	12	45	]	]	X
can-996	12	46	,	,	PUNCT
can-996	12	47	mechanical[6,7	mechanical[6,7	NOUN
can-996	12	48	]	]	PUNCT
can-996	12	49	and	and	CCONJ
can-996	12	50	optical	optical	ADJ
can-996	12	51	properties[8,9	properties[8,9	NOUN
can-996	12	52	]	]	X
can-996	12	53	.	.	PUNCT
can-996	13	1	this	this	DET
can-996	13	2	multifaceted	multifaceted	ADJ
can-996	13	3	seamless	seamless	ADJ
can-996	13	4	one	one	NUM
can-996	13	5	-	-	PUNCT
can-996	13	6	dimensional	dimensional	ADJ
can-996	13	7	roll	roll	NOUN
can-996	13	8	of	of	ADP
can-996	13	9	a	a	DET
can-996	13	10	single	single	ADJ
can-996	13	11	layer	layer	NOUN
can-996	13	12	of	of	ADP
can-996	13	13	graphite	graphite	NOUN
can-996	13	14	(	(	PUNCT
can-996	13	15	graphene	graphene	NOUN
can-996	13	16	)	)	PUNCT
can-996	13	17	has	have	AUX
can-996	13	18	revealed	reveal	VERB
can-996	13	19	highly	highly	ADV
can-996	13	20	promising	promising	ADJ
can-996	13	21	applications	application	NOUN
can-996	13	22	in	in	ADP
can-996	13	23	future	future	ADJ
can-996	13	24	molecular	molecular	ADJ
can-996	13	25	electronics[10,11	electronics[10,11	NOUN
can-996	13	26	]	]	PUNCT
can-996	13	27	over	over	ADP
can-996	13	28	the	the	DET
can-996	13	29	last	last	ADJ
can-996	13	30	few	few	ADJ
can-996	13	31	decades	decade	NOUN
can-996	13	32	.	.	PUNCT
can-996	14	1	the	the	DET
can-996	14	2	remarkable	remarkable	ADJ
can-996	14	3	electronic	electronic	ADJ
can-996	14	4	properties	property	NOUN
can-996	14	5	of	of	ADP
can-996	14	6	these	these	DET
can-996	14	7	1	1	NUM
can-996	14	8	-	-	PUNCT
can-996	14	9	d	d	NOUN
can-996	14	10	structures	structure	NOUN
can-996	14	11	make	make	VERB
can-996	14	12	them	they	PRON
can-996	14	13	suitable	suitable	ADJ
can-996	14	14	for	for	ADP
can-996	14	15	various	various	ADJ
can-996	14	16	applications	application	NOUN
can-996	14	17	in	in	ADP
can-996	14	18	nanotechnology	nanotechnology	NOUN
can-996	14	19	,	,	PUNCT
can-996	14	20	optics	optic	NOUN
can-996	14	21	,	,	PUNCT
can-996	14	22	electronics	electronic	NOUN
can-996	14	23	,	,	PUNCT
can-996	14	24	and	and	CCONJ
can-996	14	25	other	other	ADJ
can-996	14	26	fields	field	NOUN
can-996	14	27	of	of	ADP
can-996	14	28	materials	material	NOUN
can-996	14	29	science	science	NOUN
can-996	14	30	as	as	ADP
can-996	14	31	chemical	chemical	PROPN
can-996	14	32	sensors[12–19	sensors[12–19	PROPN
can-996	14	33	]	]	PUNCT
can-996	14	34	,	,	PUNCT
can-996	14	35	actuators[20	actuators[20	PROPN
can-996	14	36	]	]	PUNCT
can-996	14	37	,	,	PUNCT
can-996	14	38	nano	nano	NOUN
can-996	14	39	biomaterial[21,22	biomaterial[21,22	X
can-996	14	40	]	]	PUNCT
can-996	14	41	,	,	PUNCT
can-996	14	42	conductive	conductive	ADJ
can-996	14	43	heating	heating	NOUN
can-996	14	44	film[23,24	film[23,24	NOUN
can-996	14	45	]	]	PUNCT
can-996	14	46	,	,	PUNCT
can-996	14	47	conductive	conductive	ADJ
can-996	14	48	transparent	transparent	ADJ
can-996	14	49	electrode[25,26	electrode[25,26	NOUN
can-996	14	50	]	]	PUNCT
can-996	14	51	,	,	PUNCT
can-996	14	52	conductive	conductive	ADJ
can-996	14	53	nanoink	nanoink	NOUN
can-996	14	54	[	[	X
can-996	14	55	27	27	NUM
can-996	14	56	]	]	PUNCT
can-996	14	57	,	,	PUNCT
can-996	14	58	nano	nano	PROPN
can-996	14	59	device[28–32	device[28–32	PROPN
can-996	14	60	]	]	PUNCT
can-996	14	61	,	,	PUNCT
can-996	14	62	and	and	CCONJ
can-996	14	63	display	display	NOUN
can-996	14	64	(	(	PUNCT
can-996	14	65	backlight	backlight	ADJ
can-996	14	66	,	,	PUNCT
can-996	14	67	flat	flat	ADJ
can-996	14	68	lamp	lamp	NOUN
can-996	14	69	and	and	CCONJ
can-996	14	70	field	field	NOUN
can-996	14	71	emitter	emitter	NOUN
can-996	14	72	)	)	PUNCT
can-996	15	1	[	[	X
can-996	15	2	32,33	32,33	NUM
can-996	15	3	]	]	X
can-996	15	4	etc	etc	X
can-996	15	5	.	.	X
can-996	16	1	this	this	PRON
can-996	16	2	has	have	AUX
can-996	16	3	invoked	invoke	VERB
can-996	16	4	interest	interest	NOUN
can-996	16	5	in	in	ADP
can-996	16	6	the	the	DET
can-996	16	7	experimentalists	experimentalist	NOUN
can-996	16	8	as	as	ADV
can-996	16	9	well	well	ADV
can-996	16	10	as	as	ADP
can-996	16	11	theore32	theore32	NOUN
can-996	16	12	ticians	tician	NOUN
can-996	16	13	.	.	PUNCT
can-996	17	1	experimentalists	experimentalist	NOUN
can-996	17	2	are	be	AUX
can-996	17	3	trying	try	VERB
can-996	17	4	to	to	PART
can-996	17	5	develop	develop	VERB
can-996	17	6	new	new	ADJ
can-996	17	7	methods	method	NOUN
can-996	17	8	of	of	ADP
can-996	17	9	synthesizing	synthesize	VERB
can-996	17	10	,	,	PUNCT
can-996	17	11	purifying	purify	VERB
can-996	17	12	and	and	CCONJ
can-996	17	13	functionalizing	functionalize	VERB
can-996	17	14	swcnts	swcnt	NOUN
can-996	17	15	and	and	CCONJ
can-996	17	16	exploring	explore	VERB
can-996	17	17	possibilities	possibility	NOUN
can-996	17	18	of	of	ADP
can-996	17	19	their	their	PRON
can-996	17	20	use	use	NOUN
can-996	17	21	into	into	ADP
can-996	17	22	new	new	ADJ
can-996	17	23	devices	device	NOUN
can-996	17	24	and	and	CCONJ
can-996	17	25	applications	application	NOUN
can-996	17	26	.	.	PUNCT
can-996	18	1	on	on	ADP
can-996	18	2	the	the	DET
can-996	18	3	other	other	ADJ
can-996	18	4	hand	hand	NOUN
can-996	18	5	,	,	PUNCT
can-996	18	6	theoreticians	theoretician	NOUN
can-996	18	7	are	be	AUX
can-996	18	8	implying	imply	VERB
can-996	18	9	theory	theory	NOUN
can-996	18	10	and	and	CCONJ
can-996	18	11	computational	computational	ADJ
can-996	18	12	modeling	modeling	NOUN
can-996	18	13	to	to	PART
can-996	18	14	determine	determine	VERB
can-996	18	15	the	the	DET
can-996	18	16	structural	structural	ADJ
can-996	18	17	,	,	PUNCT
can-996	18	18	mechanical	mechanical	ADJ
can-996	18	19	,	,	PUNCT
can-996	18	20	thermal	thermal	ADJ
can-996	18	21	and	and	CCONJ
can-996	18	22	electronic	electronic	ADJ
can-996	18	23	behaviour	behaviour	NOUN
can-996	18	24	with	with	ADP
can-996	18	25	accuracy	accuracy	NOUN
can-996	18	26	by	by	ADP
can-996	18	27	using	use	VERB
can-996	18	28	computational	computational	ADJ
can-996	18	29	nanotechnology	nanotechnology	NOUN
can-996	18	30	.	.	PUNCT
can-996	19	1	the	the	DET
can-996	19	2	simulation	simulation	NOUN
can-996	19	3	techniques	technique	NOUN
can-996	19	4	are	be	AUX
can-996	19	5	being	be	AUX
can-996	19	6	used	use	VERB
can-996	19	7	for	for	ADP
can-996	19	8	predictions	prediction	NOUN
can-996	19	9	.	.	PUNCT
can-996	20	1	various	various	ADJ
can-996	20	2	concepts	concept	NOUN
can-996	20	3	and	and	CCONJ
can-996	20	4	designs	design	NOUN
can-996	20	5	have	have	AUX
can-996	20	6	been	be	AUX
can-996	20	7	theoretically	theoretically	ADV
can-996	20	8	evolved	evolve	VERB
can-996	20	9	through	through	ADP
can-996	20	10	modeling	modeling	NOUN
can-996	20	11	and	and	CCONJ
can-996	20	12	simulation	simulation	NOUN
can-996	20	13	and	and	CCONJ
can-996	20	14	then	then	ADV
can-996	20	15	realized	realize	VERB
can-996	20	16	or	or	CCONJ
can-996	20	17	verified	verify	VERB
can-996	20	18	experimentally[34	experimentally[34	NOUN
can-996	20	19	]	]	PUNCT
can-996	20	20	.	.	PUNCT
can-996	21	1	in	in	ADP
can-996	21	2	this	this	DET
can-996	21	3	paper	paper	NOUN
can-996	21	4	,	,	PUNCT
can-996	21	5	the	the	DET
can-996	21	6	electronic	electronic	ADJ
can-996	21	7	structure	structure	NOUN
can-996	21	8	of	of	ADP
can-996	21	9	a	a	DET
can-996	21	10	(	(	PUNCT
can-996	21	11	9	9	NUM
can-996	21	12	,	,	PUNCT
can-996	21	13	0	0	NUM
can-996	21	14	)	)	PUNCT
can-996	21	15	swcnt	swcnt	ADP
can-996	21	16	has	have	AUX
can-996	21	17	been	be	AUX
can-996	21	18	investigated	investigate	VERB
can-996	21	19	using	use	VERB
can-996	21	20	dftb	dftb	PROPN
can-996	21	21	&	&	CCONJ
can-996	21	22	castep	castep	VERB
can-996	21	23	modules	module	NOUN
can-996	21	24	of	of	ADP
can-996	21	25	the	the	DET
can-996	21	26	material	material	NOUN
can-996	21	27	studio	studio	NOUN
can-996	21	28	software	software	NOUN
can-996	21	29	version	version	NOUN
can-996	21	30	7.0	7.0	NUM
can-996	21	31	,	,	PUNCT
can-996	21	32	and	and	CCONJ
can-996	21	33	relative	relative	ADJ
can-996	21	34	efficacy	efficacy	NOUN
can-996	21	35	of	of	ADP
can-996	21	36	various	various	ADJ
can-996	21	37	functionals	functional	NOUN
can-996	21	38	and	and	CCONJ
can-996	21	39	subfunctionals	subfunctional	NOUN
can-996	21	40	has	have	AUX
can-996	21	41	been	be	AUX
can-996	21	42	compared	compare	VERB
can-996	21	43	and	and	CCONJ
can-996	21	44	electronic	electronic	ADJ
can-996	21	45	,	,	PUNCT
can-996	21	46	optical	optical	ADJ
can-996	21	47	and	and	CCONJ
can-996	21	48	thermodynamic	thermodynamic	ADJ
can-996	21	49	properties	property	NOUN
can-996	21	50	have	have	AUX
can-996	21	51	been	be	AUX
can-996	21	52	studied	study	VERB
can-996	21	53	using	use	VERB
can-996	21	54	the	the	DET
can-996	21	55	optimum	optimum	ADJ
can-996	21	56	combination	combination	NOUN
can-996	21	57	of	of	ADP
can-996	21	58	the	the	DET
can-996	21	59	functional	functional	ADJ
can-996	21	60	&	&	CCONJ
can-996	21	61	sub	sub	ADJ
can-996	21	62	-	-	ADJ
can-996	21	63	functional	functional	ADJ
can-996	21	64	and	and	CCONJ
can-996	21	65	diagonalization	diagonalization	NOUN
can-996	21	66	technique	technique	NOUN
can-996	21	67	&	&	CCONJ
can-996	21	68	density	density	NOUN
can-996	21	69	mixing	mix	VERB
can-996	21	70	scheme	scheme	NOUN
can-996	21	71	.	.	PUNCT
can-996	22	1	the	the	DET
can-996	22	2	motive	motive	NOUN
can-996	22	3	behind	behind	ADP
can-996	22	4	choosing	choose	VERB
can-996	22	5	(	(	PUNCT
can-996	22	6	9	9	NUM
can-996	22	7	,	,	PUNCT
can-996	22	8	0	0	NUM
can-996	22	9	)	)	PUNCT
can-996	22	10	swcnt	swcnt	ADP
can-996	22	11	as	as	SCONJ
can-996	22	12	the	the	DET
can-996	22	13	target	target	NOUN
can-996	22	14	material	material	NOUN
can-996	22	15	has	have	VERB
can-996	22	16	on	on	ADP
can-996	22	17	the	the	DET
can-996	22	18	one	one	NUM
can-996	22	19	hand	hand	NOUN
can-996	22	20	been	be	VERB
can-996	22	21	its	its	PRON
can-996	22	22	current	current	ADJ
can-996	22	23	extensive	extensive	ADJ
can-996	22	24	application	application	NOUN
can-996	22	25	as	as	ADP
can-996	22	26	a	a	DET
can-996	22	27	gas	gas	NOUN
can-996	22	28	sensor	sensor	NOUN
can-996	22	29	for	for	ADP
can-996	22	30	the	the	DET
can-996	22	31	poisonous	poisonous	ADJ
can-996	22	32	gases	gas	NOUN
can-996	22	33	like	like	ADP
can-996	22	34	nh3	nh3	NOUN
can-996	22	35	[	[	X
can-996	22	36	12	12	NUM
can-996	22	37	]	]	PUNCT
can-996	22	38	,	,	PUNCT
can-996	22	39	ch4	ch4	PROPN
can-996	23	1	[	[	X
can-996	23	2	13	13	NUM
can-996	23	3	]	]	PUNCT
can-996	23	4	and	and	CCONJ
can-996	23	5	no2	no2	NOUN
can-996	24	1	[	[	X
can-996	24	2	14	14	NUM
can-996	24	3	]	]	PUNCT
can-996	24	4	.	.	PUNCT
can-996	25	1	on	on	ADP
can-996	25	2	the	the	DET
can-996	25	3	other	other	ADJ
can-996	25	4	hand	hand	NOUN
can-996	25	5	,	,	PUNCT
can-996	25	6	the	the	DET
can-996	25	7	reported	report	VERB
can-996	25	8	finite	finite	ADJ
can-996	25	9	band	band	NOUN
can-996	25	10	gap	gap	NOUN
can-996	25	11	in	in	ADP
can-996	25	12	contrast	contrast	NOUN
can-996	25	13	to	to	ADP
can-996	25	14	the	the	DET
can-996	25	15	expected	expect	VERB
can-996	25	16	metallic	metallic	ADJ
can-996	25	17	nature	nature	NOUN
can-996	25	18	also	also	ADV
can-996	25	19	served	serve	VERB
can-996	25	20	as	as	ADP
can-996	25	21	a	a	DET
can-996	25	22	driving	drive	VERB
can-996	25	23	force	force	NOUN
can-996	25	24	for	for	ADP
can-996	25	25	this	this	DET
can-996	25	26	study	study	NOUN
can-996	25	27	.	.	PUNCT
can-996	26	1	2	2	X
can-996	26	2	.	.	X
can-996	26	3	theory	theory	NOUN
can-996	26	4	beginning	begin	VERB
can-996	26	5	with	with	ADP
can-996	26	6	the	the	DET
can-996	26	7	bottom	bottom	NOUN
can-996	26	8	-	-	PUNCT
can-996	26	9	up	up	NOUN
can-996	26	10	,	,	PUNCT
can-996	26	11	a	a	DET
can-996	26	12	few	few	ADJ
can-996	26	13	tens	ten	NOUN
can-996	26	14	to	to	PART
can-996	26	15	hundreds	hundred	NOUN
can-996	26	16	of	of	ADP
can-996	26	17	atoms	atom	NOUN
can-996	26	18	can	can	AUX
can-996	26	19	be	be	AUX
can-996	26	20	simulated	simulate	VERB
can-996	26	21	using	use	VERB
can-996	26	22	quantum	quantum	ADJ
can-996	26	23	mechanics	mechanic	NOUN
can-996	26	24	based	base	VERB
can-996	26	25	first	first	ADJ
can-996	26	26	principle	principle	ADJ
can-996	26	27	methods	method	NOUN
can-996	26	28	,	,	PUNCT
can-996	26	29	which	which	PRON
can-996	26	30	involve	involve	VERB
can-996	26	31	the	the	DET
can-996	26	32	solution	solution	NOUN
can-996	26	33	of	of	ADP
can-996	26	34	the	the	DET
can-996	26	35	complex	complex	ADJ
can-996	26	36	quantum	quantum	NOUN
can-996	26	37	of	of	ADP
can-996	26	38	many	many	ADJ
can-996	26	39	body	body	NOUN
can-996	26	40	by	by	ADP
can-996	26	41	schrödinger	schrödinger	ADJ
can-996	26	42	equation	equation	NOUN
can-996	26	43	of	of	ADP
can-996	26	44	the	the	DET
can-996	26	45	atomic	atomic	ADJ
can-996	26	46	system	system	NOUN
can-996	26	47	using	use	VERB
can-996	26	48	different	different	ADJ
can-996	26	49	computational	computational	ADJ
can-996	26	50	algorithms[35	algorithms[35	NOUN
can-996	26	51	]	]	X
can-996	26	52	.	.	PUNCT
can-996	27	1	the	the	DET
can-996	27	2	atoms	atom	NOUN
can-996	27	3	are	be	AUX
can-996	27	4	treated	treat	VERB
can-996	27	5	as	as	ADP
can-996	27	6	a	a	DET
can-996	27	7	group	group	NOUN
can-996	27	8	of	of	ADP
can-996	27	9	quantum	quantum	ADJ
can-996	27	10	mechanical	mechanical	ADJ
can-996	27	11	particles	particle	NOUN
can-996	27	12	governed	govern	VERB
can-996	27	13	by	by	ADP
can-996	27	14	the	the	DET
can-996	27	15	schrödinger	schrödinger	ADJ
can-996	27	16	equation	equation	NOUN
can-996	27	17	:	:	PUNCT
can-996	27	18	where	where	SCONJ
can-996	27	19	,	,	PUNCT
can-996	27	20	is	be	AUX
can-996	27	21	the	the	DET
can-996	27	22	many	many	ADJ
can-996	27	23	-	-	PUNCT
can-996	27	24	body	body	NOUN
can-996	27	25	hamiltonian	hamiltonian	ADJ
can-996	27	26	operator	operator	NOUN
can-996	27	27	.	.	PUNCT
can-996	28	1	however	however	ADV
can-996	28	2	,	,	PUNCT
can-996	28	3	with	with	ADP
can-996	28	4	born	bear	VERB
can-996	28	5	-	-	PUNCT
can-996	28	6	oppenheimer	oppenheimer	NOUN
can-996	28	7	approximation	approximation	NOUN
can-996	28	8	,	,	PUNCT
can-996	28	9	a	a	DET
can-996	28	10	many	many	ADJ
can-996	28	11	body	body	NOUN
can-996	28	12	problem	problem	NOUN
can-996	28	13	is	be	AUX
can-996	28	14	reduced	reduce	VERB
can-996	28	15	to	to	ADP
can-996	28	16	a	a	DET
can-996	28	17	many	many	ADJ
can-996	28	18	electron	electron	NOUN
can-996	28	19	problem	problem	NOUN
can-996	28	20	.	.	PUNCT
can-996	29	1	current	current	ADJ
can-996	29	2	first	first	ADJ
can-996	29	3	principle	principle	ADJ
can-996	29	4	methods	method	NOUN
can-996	29	5	are	be	AUX
can-996	29	6	based	base	VERB
can-996	29	7	on	on	ADP
can-996	29	8	the	the	DET
can-996	29	9	density	density	NOUN
can-996	29	10	functional	functional	ADJ
can-996	29	11	theory	theory	NOUN
can-996	29	12	(	(	PUNCT
can-996	29	13	dft	dft	NOUN
can-996	29	14	)	)	PUNCT
can-996	30	1	[	[	X
can-996	30	2	36,37	36,37	X
can-996	30	3	]	]	PUNCT
can-996	30	4	.	.	PUNCT
can-996	31	1	dft	dft	PROPN
can-996	31	2	is	be	AUX
can-996	31	3	based	base	VERB
can-996	31	4	on	on	ADP
can-996	31	5	the	the	DET
can-996	31	6	concept	concept	NOUN
can-996	31	7	that	that	SCONJ
can-996	31	8	the	the	DET
can-996	31	9	ground	ground	NOUN
can-996	31	10	state	state	NOUN
can-996	31	11	total	total	ADJ
can-996	31	12	electronic	electronic	ADJ
can-996	31	13	energy	energy	NOUN
can-996	31	14	is	be	AUX
can-996	31	15	a	a	DET
can-996	31	16	unique	unique	ADJ
can-996	31	17	functional	functional	NOUN
can-996	31	18	of	of	ADP
can-996	31	19	the	the	DET
can-996	31	20	density	density	NOUN
can-996	31	21	of	of	ADP
can-996	31	22	the	the	DET
can-996	31	23	system	system	NOUN
can-996	31	24	.	.	PUNCT
can-996	32	1	kohn	kohn	PROPN
can-996	32	2	and	and	CCONJ
can-996	32	3	sham[36,37	sham[36,37	PROPN
can-996	32	4	]	]	PUNCT
can-996	32	5	have	have	AUX
can-996	32	6	shown	show	VERB
can-996	32	7	that	that	SCONJ
can-996	32	8	the	the	DET
can-996	32	9	dft	dft	PROPN
can-996	32	10	can	can	AUX
can-996	32	11	be	be	AUX
can-996	32	12	reduced	reduce	VERB
can-996	32	13	to	to	ADP
can-996	32	14	a	a	DET
can-996	32	15	single	single	ADJ
can-996	32	16	electron	electron	NOUN
can-996	32	17	problem	problem	NOUN
can-996	32	18	with	with	ADP
can-996	32	19	self	self	NOUN
can-996	32	20	-	-	PUNCT
can-996	32	21	consistent	consistent	ADJ
can-996	32	22	effective	effective	ADJ
can-996	32	23	potential	potential	NOUN
can-996	32	24	,	,	PUNCT
can-996	32	25	which	which	PRON
can-996	32	26	takes	take	VERB
can-996	32	27	into	into	ADP
can-996	32	28	consideration	consideration	NOUN
can-996	32	29	the	the	DET
can-996	32	30	exchange	exchange	NOUN
can-996	32	31	correlation	correlation	NOUN
can-996	32	32	effects	effect	NOUN
can-996	32	33	of	of	ADP
can-996	32	34	the	the	DET
can-996	32	35	interactions	interaction	NOUN
can-996	32	36	of	of	ADP
can-996	32	37	the	the	DET
can-996	32	38	electrons	electron	NOUN
can-996	32	39	.	.	PUNCT
can-996	33	1	this	this	DET
can-996	33	2	reformulation	reformulation	NOUN
can-996	33	3	of	of	ADP
can-996	33	4	schrödinger	schrödinger	ADJ
can-996	33	5	equation	equation	NOUN
can-996	33	6	into	into	ADP
can-996	33	7	a	a	DET
can-996	33	8	single	single	ADJ
can-996	33	9	electron	electron	NOUN
can-996	33	10	problem	problem	NOUN
can-996	33	11	is	be	AUX
can-996	33	12	known	know	VERB
can-996	33	13	as	as	ADP
can-996	33	14	kohn	kohn	PROPN
can-996	33	15	-	-	PUNCT
can-996	33	16	sham	sham	PROPN
can-996	33	17	equation	equation	NOUN
can-996	33	18	.	.	PUNCT
can-996	34	1	many	many	ADJ
can-996	34	2	approximations	approximation	NOUN
can-996	34	3	like	like	ADP
can-996	34	4	local	local	ADJ
can-996	34	5	density	density	NOUN
can-996	34	6	approximation	approximation	NOUN
can-996	34	7	(	(	PUNCT
can-996	34	8	lda	lda	PROPN
can-996	34	9	)	)	PUNCT
can-996	34	10	,	,	PUNCT
can-996	34	11	general	general	ADJ
can-996	34	12	gradient	gradient	NOUN
can-996	34	13	approximation	approximation	NOUN
can-996	34	14	(	(	PUNCT
can-996	34	15	gga	gga	PROPN
can-996	34	16	)	)	PUNCT
can-996	34	17	,	,	PUNCT
can-996	34	18	hartree	hartree	ADJ
can-996	34	19	fock	fock	ADJ
can-996	34	20	approximation	approximation	NOUN
can-996	34	21	(	(	PUNCT
can-996	34	22	hf	hf	NOUN
can-996	34	23	)	)	PUNCT
can-996	34	24	,	,	PUNCT
can-996	34	25	hartee	hartee	ADJ
can-996	34	26	fock	fock	ADJ
can-996	34	27	-	-	PUNCT
can-996	34	28	local	local	ADJ
can-996	34	29	density	density	NOUN
can-996	34	30	approximation	approximation	NOUN
can-996	34	31	(	(	PUNCT
can-996	34	32	hf	hf	NOUN
can-996	34	33	-	-	PUNCT
can-996	34	34	lda	lda	NOUN
can-996	34	35	)	)	PUNCT
can-996	34	36	,	,	PUNCT
can-996	34	37	etc[34–47	etc[34–47	NOUN
can-996	34	38	]	]	PUNCT
can-996	34	39	.	.	PUNCT
can-996	34	40	were	be	AUX
can-996	34	41	proposed	propose	VERB
can-996	34	42	to	to	PART
can-996	34	43	approximate	approximate	VERB
can-996	34	44	the	the	DET
can-996	34	45	effective	effective	ADJ
can-996	34	46	exchange	exchange	NOUN
can-996	34	47	-	-	PUNCT
can-996	34	48	correlation	correlation	NOUN
can-996	34	49	potential[36,40	potential[36,40	VERB
can-996	34	50	]	]	PUNCT
can-996	34	51	.	.	PUNCT
can-996	35	1	to	to	PART
can-996	35	2	be	be	AUX
can-996	35	3	more	more	ADV
can-996	35	4	specific	specific	ADJ
can-996	35	5	,	,	PUNCT
can-996	35	6	certain	certain	ADJ
can-996	35	7	sub	sub	ADJ
can-996	35	8	-	-	ADJ
can-996	35	9	functional	functional	ADJ
can-996	35	10	are	be	AUX
can-996	35	11	associated	associate	VERB
can-996	35	12	with	with	ADP
can-996	35	13	the	the	DET
can-996	35	14	approximation	approximation	NOUN
can-996	35	15	functional	functional	ADJ
can-996	35	16	like	like	ADP
can-996	35	17	lda	lda	PROPN
can-996	35	18	,	,	PUNCT
can-996	35	19	ca	ca	NOUN
can-996	35	20	-	-	PUNCT
can-996	35	21	pz	pz	NOUN
can-996	35	22	,	,	PUNCT
can-996	35	23	gga	gga	NOUN
can-996	35	24	-	-	PUNCT
can-996	35	25	pbe	pbe	PROPN
can-996	35	26	,	,	PUNCT
can-996	35	27	gga	gga	NOUN
can-996	35	28	-	-	PUNCT
can-996	35	29	rpbe	rpbe	PROPN
can-996	35	30	,	,	PUNCT
can-996	35	31	gga	gga	PROPN
can-996	35	32	-	-	PUNCT
can-996	35	33	pw91	pw91	PROPN
can-996	35	34	,	,	PUNCT
can-996	35	35	gga	gga	PROPN
can-996	35	36	-	-	PUNCT
can-996	35	37	wc	wc	PROPN
can-996	35	38	,	,	PUNCT
can-996	35	39	gga	gga	NOUN
can-996	35	40	-	-	PUNCT
can-996	35	41	pbesol	pbesol	NOUN
can-996	35	42	,	,	PUNCT
can-996	35	43	etc[34–47	etc[34–47	NOUN
can-996	35	44	]	]	PUNCT
can-996	35	45	.	.	PUNCT
can-996	36	1	these	these	DET
can-996	36	2	approximation	approximation	NOUN
can-996	36	3	based	base	VERB
can-996	36	4	first	first	ADJ
can-996	36	5	principles	principle	NOUN
can-996	36	6	methods	method	NOUN
can-996	36	7	have	have	AUX
can-996	36	8	been	be	AUX
can-996	36	9	successful	successful	ADJ
can-996	36	10	in	in	ADP
can-996	36	11	various	various	ADJ
can-996	36	12	modeling	modeling	NOUN
can-996	36	13	and	and	CCONJ
can-996	36	14	simulation	simulation	NOUN
can-996	36	15	tasks	task	NOUN
can-996	36	16	planned	plan	VERB
can-996	36	17	for	for	ADP
can-996	36	18	structural	structural	ADJ
can-996	36	19	,	,	PUNCT
can-996	36	20	chemical	chemical	PROPN
can-996	36	21	&	&	CCONJ
can-996	36	22	electronic	electronic	ADJ
can-996	36	23	characterization	characterization	NOUN
can-996	36	24	of	of	ADP
can-996	36	25	nanomaterials	nanomaterial	NOUN
can-996	36	26	.	.	PUNCT
can-996	37	1	for	for	ADP
can-996	37	2	practical	practical	ADJ
can-996	37	3	applications	application	NOUN
can-996	37	4	,	,	PUNCT
can-996	37	5	these	these	DET
can-996	37	6	simulation	simulation	NOUN
can-996	37	7	methods	method	NOUN
can-996	37	8	are	be	AUX
can-996	37	9	implemented	implement	VERB
can-996	37	10	with	with	ADP
can-996	37	11	a	a	DET
can-996	37	12	pseudo	pseudo	NOUN
can-996	37	13	-	-	ADJ
can-996	37	14	potential	potential	ADJ
can-996	37	15	approximation	approximation	NOUN
can-996	37	16	(	(	PUNCT
can-996	37	17	ultrasoft	ultrasoft	ADJ
can-996	37	18	,	,	PUNCT
can-996	37	19	normconserving	normconserving	NOUN
can-996	37	20	or	or	CCONJ
can-996	37	21	on	on	ADP
can-996	37	22	the	the	DET
can-996	37	23	fly	fly	NOUN
can-996	37	24	)	)	PUNCT
can-996	37	25	and	and	CCONJ
can-996	37	26	a	a	DET
can-996	37	27	plane	plane	NOUN
can-996	37	28	wave	wave	NOUN
can-996	37	29	basis	basis	NOUN
can-996	37	30	expansion	expansion	NOUN
can-996	37	31	of	of	ADP
can-996	37	32	single	single	ADJ
can-996	37	33	electron	electron	NOUN
can-996	37	34	wavefunctions[47	wavefunctions[47	VERB
can-996	37	35	]	]	PUNCT
can-996	37	36	.	.	PUNCT
can-996	38	1	these	these	DET
can-996	38	2	approximations	approximation	NOUN
can-996	38	3	convert	convert	VERB
can-996	38	4	the	the	DET
can-996	38	5	electronic	electronic	ADJ
can-996	38	6	structure	structure	NOUN
can-996	38	7	problem	problem	NOUN
can-996	38	8	into	into	ADP
can-996	38	9	a	a	DET
can-996	38	10	self	self	NOUN
can-996	38	11	-	-	PUNCT
can-996	38	12	consistent	consistent	ADJ
can-996	38	13	matrix	matrix	NOUN
can-996	38	14	diagonalization	diagonalization	NOUN
can-996	38	15	problem[34,45,46	problem[34,45,46	NOUN
can-996	38	16	]	]	PUNCT
can-996	38	17	.	.	PUNCT
can-996	39	1	when	when	SCONJ
can-996	39	2	the	the	DET
can-996	39	3	iterative	iterative	NOUN
can-996	39	4	matrix	matrix	NOUN
can-996	39	5	diagonalization	diagonalization	NOUN
can-996	39	6	procedure	procedure	NOUN
can-996	39	7	completes	complete	VERB
can-996	39	8	,	,	PUNCT
can-996	39	9	the	the	DET
can-996	39	10	eigen	eigen	PROPN
can-996	39	11	values	value	NOUN
can-996	39	12	obtained	obtain	VERB
can-996	39	13	correspond	correspond	ADV
can-996	39	14	to	to	ADP
can-996	39	15	energy	energy	NOUN
can-996	39	16	states	state	NOUN
can-996	39	17	of	of	ADP
can-996	39	18	the	the	DET
can-996	39	19	system	system	NOUN
can-996	39	20	.	.	PUNCT
can-996	40	1	the	the	DET
can-996	40	2	eigen	eigen	PROPN
can-996	40	3	functions	function	NOUN
can-996	40	4	provide	provide	VERB
can-996	40	5	information	information	NOUN
can-996	40	6	about	about	ADP
can-996	40	7	the	the	DET
can-996	40	8	electronic	electronic	ADJ
can-996	40	9	density	density	NOUN
can-996	40	10	distribution	distribution	NOUN
can-996	40	11	.	.	PUNCT
can-996	41	1	castep	castep	NOUN
can-996	41	2	(	(	PUNCT
can-996	41	3	cambridge	cambridge	PROPN
can-996	41	4	sequential	sequential	ADJ
can-996	41	5	total	total	ADJ
can-996	41	6	energy	energy	NOUN
can-996	41	7	package	package	NOUN
can-996	41	8	)	)	PUNCT
can-996	41	9	and	and	CCONJ
can-996	41	10	dftb	dftb	VERB
can-996	41	11	(	(	PUNCT
can-996	41	12	density	density	NOUN
can-996	41	13	functional	functional	ADJ
can-996	41	14	tight	tight	ADJ
can-996	41	15	binding	binding	NOUN
can-996	41	16	)	)	PUNCT
can-996	41	17	are	be	AUX
can-996	41	18	immensely	immensely	ADV
can-996	41	19	effective	effective	ADJ
can-996	41	20	dft	dft	NOUN
can-996	41	21	simulation	simulation	NOUN
can-996	41	22	programs	program	NOUN
can-996	41	23	available	available	ADJ
can-996	41	24	through	through	ADP
can-996	41	25	accelrys	accelrys	PROPN
can-996	41	26	material	material	PROPN
can-996	41	27	studio	studio	NOUN
can-996	41	28	software	software	NOUN
can-996	41	29	as	as	ADP
can-996	41	30	user	user	NOUN
can-996	41	31	-	-	PUNCT
can-996	41	32	friendly	friendly	ADJ
can-996	41	33	modules	module	NOUN
can-996	41	34	through	through	ADP
can-996	41	35	a	a	DET
can-996	41	36	license	license	NOUN
can-996	41	37	agreement[47	agreement[47	PROPN
can-996	41	38	]	]	PUNCT
can-996	41	39	.	.	PUNCT
can-996	42	1	3	3	X
can-996	42	2	.	.	PUNCT
can-996	42	3	computational	computational	ADJ
can-996	42	4	details	detail	NOUN
can-996	42	5	this	this	DET
can-996	42	6	paper	paper	NOUN
can-996	42	7	elaborates	elaborate	VERB
can-996	42	8	first	first	ADJ
can-996	42	9	principles	principle	NOUN
can-996	42	10	investigations	investigation	NOUN
can-996	42	11	on	on	ADP
can-996	42	12	a	a	DET
can-996	42	13	zigzag	zigzag	NOUN
can-996	42	14	singlewalled	singlewalle	VERB
can-996	42	15	carbon	carbon	NOUN
can-996	42	16	nanotube	nanotube	NOUN
can-996	42	17	with	with	ADP
can-996	42	18	chirality	chirality	NOUN
can-996	42	19	(	(	PUNCT
can-996	42	20	9	9	NUM
can-996	42	21	,	,	PUNCT
can-996	42	22	0	0	NUM
can-996	42	23	)	)	PUNCT
can-996	42	24	using	use	VERB
can-996	42	25	the	the	DET
can-996	42	26	software	software	NOUN
can-996	42	27	material	material	NOUN
can-996	42	28	studio	studio	NOUN
can-996	42	29	version	version	NOUN
can-996	42	30	7.0	7.0	NUM
can-996	42	31	installed	instal	VERB
can-996	42	32	on	on	ADP
can-996	42	33	an	an	DET
can-996	42	34	8	8	NUM
can-996	42	35	core	core	NOUN
can-996	42	36	intel(r	intel(r	PROPN
can-996	42	37	)	)	PUNCT
can-996	42	38	core(tm	core(tm	NOUN
can-996	42	39	)	)	PUNCT
can-996	42	40	i7	i7	NOUN
can-996	42	41	-	-	PUNCT
can-996	42	42	3770	3770	NUM
can-996	42	43	cpu	cpu	NOUN
can-996	42	44	@	@	ADP
can-996	42	45	3.40	3.40	NUM
can-996	42	46	ghz	ghz	NOUN
can-996	42	47	with	with	ADP
can-996	42	48	windows	window	NOUN
can-996	42	49	33	33	NUM
can-996	42	50	operating	operating	NOUN
can-996	42	51	system	system	NOUN
can-996	42	52	.	.	PUNCT
can-996	43	1	to	to	PART
can-996	43	2	start	start	VERB
can-996	43	3	with	with	ADP
can-996	43	4	,	,	PUNCT
can-996	43	5	structural	structural	ADJ
can-996	43	6	unit	unit	NOUN
can-996	43	7	was	be	AUX
can-996	43	8	simulated	simulate	VERB
can-996	43	9	via	via	ADP
can-996	43	10	molecular	molecular	ADJ
can-996	43	11	modelling	modelling	NOUN
can-996	43	12	,	,	PUNCT
can-996	43	13	which	which	PRON
can-996	43	14	comprised	comprise	VERB
can-996	43	15	of	of	ADP
can-996	43	16	144	144	NUM
can-996	43	17	electrons	electron	NOUN
can-996	43	18	in	in	ADP
can-996	43	19	the	the	DET
can-996	43	20	36	36	NUM
can-996	43	21	carbon	carbon	NOUN
can-996	43	22	atoms	atom	NOUN
can-996	43	23	of	of	ADP
can-996	43	24	the	the	DET
can-996	43	25	specific	specific	ADJ
can-996	43	26	nanotube	nanotube	NOUN
can-996	43	27	giving	give	VERB
can-996	43	28	rise	rise	NOUN
can-996	43	29	to	to	ADP
can-996	43	30	87	87	NUM
can-996	43	31	energy	energy	NOUN
can-996	43	32	bands	band	NOUN
can-996	43	33	in	in	ADP
can-996	43	34	its	its	PRON
can-996	43	35	electronic	electronic	ADJ
can-996	43	36	band	band	NOUN
can-996	43	37	structure	structure	NOUN
can-996	43	38	.	.	PUNCT
can-996	44	1	the	the	DET
can-996	44	2	band	band	NOUN
can-996	44	3	gap	gap	NOUN
can-996	44	4	studies	study	NOUN
can-996	44	5	were	be	AUX
can-996	44	6	performed	perform	VERB
can-996	44	7	using	use	VERB
can-996	44	8	castep	castep	NOUN
can-996	44	9	as	as	ADV
can-996	44	10	well	well	ADV
can-996	44	11	as	as	ADP
can-996	44	12	dftb	dftb	VERB
can-996	44	13	modules	module	NOUN
can-996	44	14	.	.	PUNCT
can-996	45	1	initially	initially	ADV
can-996	45	2	the	the	DET
can-996	45	3	task	task	NOUN
can-996	45	4	was	be	AUX
can-996	45	5	set	set	VERB
can-996	45	6	up	up	ADP
can-996	45	7	using	use	VERB
can-996	45	8	dftb	dftb	VERB
can-996	45	9	module	module	NOUN
can-996	45	10	.	.	PUNCT
can-996	46	1	static	static	ADJ
can-996	46	2	calculations	calculation	NOUN
can-996	46	3	were	be	AUX
can-996	46	4	performed	perform	VERB
can-996	46	5	with	with	ADP
can-996	46	6	self	self	NOUN
can-996	46	7	-	-	PUNCT
can-996	46	8	consistent	consistent	ADJ
can-996	46	9	charges	charge	NOUN
can-996	46	10	using	use	VERB
can-996	46	11	the	the	DET
can-996	46	12	smart	smart	ADJ
can-996	46	13	algorithm	algorithm	NOUN
can-996	46	14	.	.	PUNCT
can-996	47	1	different	different	ADJ
can-996	47	2	combinations	combination	NOUN
can-996	47	3	of	of	ADP
can-996	47	4	diagonalization	diagonalization	NOUN
can-996	47	5	techniques	technique	NOUN
can-996	47	6	(	(	PUNCT
can-996	47	7	standard	standard	ADJ
can-996	47	8	/	/	SYM
can-996	47	9	divide	divide	PROPN
can-996	47	10	&	&	CCONJ
can-996	47	11	conquer	conquer	VERB
can-996	47	12	)	)	PUNCT
can-996	47	13	and	and	CCONJ
can-996	47	14	smearing	smear	VERB
can-996	47	15	schemes	scheme	NOUN
can-996	47	16	(	(	PUNCT
can-996	47	17	anderson	anderson	NOUN
can-996	47	18	/	/	SYM
can-996	47	19	broyden	broyden	PROPN
can-996	47	20	/	/	SYM
can-996	47	21	diis	diis	ADJ
can-996	47	22	/	/	SYM
can-996	47	23	linear	linear	NOUN
can-996	47	24	)	)	PUNCT
can-996	47	25	were	be	AUX
can-996	47	26	tried	try	VERB
can-996	47	27	.	.	PUNCT
can-996	48	1	suitable	suitable	ADJ
can-996	48	2	choice	choice	NOUN
can-996	48	3	of	of	ADP
can-996	48	4	various	various	ADJ
can-996	48	5	tolerance	tolerance	NOUN
can-996	48	6	parameters	parameter	NOUN
can-996	48	7	is	be	AUX
can-996	48	8	very	very	ADV
can-996	48	9	crucial	crucial	ADJ
can-996	48	10	for	for	ADP
can-996	48	11	geometry	geometry	NOUN
can-996	48	12	optimization	optimization	NOUN
can-996	48	13	.	.	PUNCT
can-996	49	1	the	the	DET
can-996	49	2	same	same	ADJ
can-996	49	3	task	task	NOUN
can-996	49	4	was	be	AUX
can-996	49	5	then	then	ADV
can-996	49	6	set	set	VERB
can-996	49	7	up	up	ADP
can-996	49	8	using	use	VERB
can-996	49	9	castep	castep	NOUN
can-996	49	10	module	module	NOUN
can-996	49	11	.	.	PUNCT
can-996	50	1	the	the	DET
can-996	50	2	structure	structure	NOUN
can-996	50	3	of	of	ADP
can-996	50	4	the	the	DET
can-996	50	5	cnt	cnt	PROPN
can-996	50	6	was	be	AUX
can-996	50	7	first	first	ADV
can-996	50	8	electronically	electronically	ADV
can-996	50	9	minimized	minimize	VERB
can-996	50	10	through	through	ADP
can-996	50	11	pseudo	pseudo	NOUN
can-996	50	12	-	-	ADJ
can-996	50	13	atomic	atomic	ADJ
can-996	50	14	calculations	calculation	NOUN
can-996	50	15	using	use	VERB
can-996	50	16	lda	lda	PROPN
can-996	50	17	(	(	PUNCT
can-996	50	18	ca	ca	NOUN
can-996	50	19	-	-	PUNCT
can-996	50	20	pz	pz	NOUN
can-996	50	21	)	)	PUNCT
can-996	50	22	,	,	PUNCT
can-996	50	23	gga(rpbe	gga(rpbe	PROPN
can-996	50	24	)	)	PUNCT
can-996	50	25	,	,	PUNCT
can-996	50	26	gga(wc	gga(wc	NOUN
can-996	50	27	)	)	PUNCT
can-996	50	28	,	,	PUNCT
can-996	50	29	gga(pw91	gga(pw91	NOUN
can-996	50	30	)	)	PUNCT
can-996	50	31	,	,	PUNCT
can-996	50	32	gga(pbesol	gga(pbesol	NOUN
can-996	50	33	)	)	PUNCT
can-996	50	34	functionals	functional	NOUN
can-996	50	35	with	with	ADP
can-996	50	36	pulay	pulay	NOUN
can-996	50	37	density	density	NOUN
can-996	50	38	mixing	mix	VERB
can-996	50	39	treatment	treatment	NOUN
can-996	50	40	of	of	ADP
can-996	50	41	the	the	DET
can-996	50	42	electrons	electron	NOUN
can-996	50	43	,	,	PUNCT
can-996	50	44	choosing	choose	VERB
can-996	50	45	a	a	DET
can-996	50	46	suitable	suitable	ADJ
can-996	50	47	cutoff	cutoff	NOUN
can-996	50	48	energy	energy	NOUN
can-996	50	49	&	&	CCONJ
can-996	50	50	tolerance	tolerance	NOUN
can-996	50	51	values	value	NOUN
can-996	50	52	for	for	ADP
can-996	50	53	various	various	ADJ
can-996	50	54	parameters	parameter	NOUN
can-996	50	55	like	like	ADP
can-996	50	56	energy	energy	NOUN
can-996	50	57	,	,	PUNCT
can-996	50	58	maximum	maximum	ADJ
can-996	50	59	force	force	NOUN
can-996	50	60	,	,	PUNCT
can-996	50	61	maximum	maximum	ADJ
can-996	50	62	stress	stress	NOUN
can-996	50	63	,	,	PUNCT
can-996	50	64	maximum	maximum	ADJ
can-996	50	65	displacement	displacement	NOUN
can-996	50	66	,	,	PUNCT
can-996	50	67	charge	charge	VERB
can-996	50	68	spilling	spilling	NOUN
can-996	50	69	parameter	parameter	NOUN
can-996	50	70	etc	etc	X
can-996	50	71	.	.	X
can-996	50	72	ultrasoft	ultrasoft	ADJ
can-996	50	73	pseudo	pseudo	NOUN
can-996	50	74	-	-	NOUN
can-996	50	75	potential	potential	NOUN
can-996	50	76	was	be	AUX
can-996	50	77	used	use	VERB
can-996	50	78	in	in	ADP
can-996	50	79	the	the	DET
can-996	50	80	reciprocal	reciprocal	ADJ
can-996	50	81	lattice	lattice	NOUN
can-996	50	82	with	with	ADP
can-996	50	83	fixed	fix	VERB
can-996	50	84	basis	basis	NOUN
can-996	50	85	set	set	VERB
can-996	50	86	quality	quality	NOUN
can-996	50	87	using	use	VERB
can-996	50	88	gaussian	gaussian	ADJ
can-996	50	89	smearing	smearing	NOUN
can-996	50	90	scheme	scheme	NOUN
can-996	50	91	with	with	ADP
can-996	50	92	suitably	suitably	ADV
can-996	50	93	chosen	choose	VERB
can-996	50	94	smearing	smearing	NOUN
can-996	50	95	width	width	NOUN
can-996	50	96	without	without	ADP
can-996	50	97	any	any	DET
can-996	50	98	periodic	periodic	ADJ
can-996	50	99	dipole	dipole	NOUN
can-996	50	100	correction	correction	NOUN
can-996	50	101	.	.	PUNCT
can-996	51	1	bfgs	bfgs	ADJ
can-996	51	2	algorithm	algorithm	NOUN
can-996	51	3	which	which	PRON
can-996	51	4	implements	implement	VERB
can-996	51	5	variable	variable	ADJ
can-996	51	6	cell	cell	NOUN
can-996	51	7	method	method	NOUN
can-996	51	8	with	with	ADP
can-996	51	9	geometry	geometry	NOUN
can-996	51	10	line	line	NOUN
can-996	51	11	minimiser	minimiser	NOUN
can-996	51	12	was	be	AUX
can-996	51	13	initiated	initiate	VERB
can-996	51	14	to	to	PART
can-996	51	15	calculate	calculate	VERB
can-996	51	16	the	the	DET
can-996	51	17	ground	ground	NOUN
can-996	51	18	state	state	NOUN
can-996	51	19	eigen	eigen	PROPN
can-996	51	20	values	value	NOUN
can-996	51	21	,	,	PUNCT
can-996	51	22	eigen	eigen	PROPN
can-996	51	23	functions	function	NOUN
can-996	51	24	and	and	CCONJ
can-996	51	25	density	density	NOUN
can-996	51	26	.	.	PUNCT
can-996	52	1	continuing	continue	VERB
can-996	52	2	with	with	ADP
can-996	52	3	the	the	DET
can-996	52	4	ground	ground	NOUN
can-996	52	5	state	state	NOUN
can-996	52	6	wavefunction	wavefunction	NOUN
can-996	52	7	thus	thus	ADV
can-996	52	8	determined	determine	VERB
can-996	52	9	and	and	CCONJ
can-996	52	10	ground	ground	NOUN
can-996	52	11	state	state	NOUN
can-996	52	12	density	density	NOUN
can-996	52	13	thus	thus	ADV
can-996	52	14	calculated	calculate	VERB
can-996	52	15	,	,	PUNCT
can-996	52	16	general	general	ADJ
can-996	52	17	k	k	ADJ
can-996	52	18	-	-	PUNCT
can-996	52	19	point	point	NOUN
can-996	52	20	calculations	calculation	NOUN
can-996	52	21	for	for	ADP
can-996	52	22	band	band	NOUN
can-996	52	23	structure	structure	NOUN
can-996	52	24	and	and	CCONJ
can-996	52	25	density	density	NOUN
can-996	52	26	of	of	ADP
can-996	52	27	states	state	NOUN
can-996	52	28	were	be	AUX
can-996	52	29	performed	perform	VERB
can-996	52	30	.	.	PUNCT
can-996	53	1	in	in	ADP
can-996	53	2	comparison	comparison	NOUN
can-996	53	3	with	with	ADP
can-996	53	4	the	the	DET
can-996	53	5	experimental	experimental	ADJ
can-996	53	6	results	result	NOUN
can-996	53	7	,	,	PUNCT
can-996	53	8	the	the	DET
can-996	53	9	calculation	calculation	NOUN
can-996	53	10	performed	perform	VERB
can-996	53	11	in	in	ADP
can-996	53	12	castep	castep	NOUN
can-996	53	13	module	module	NOUN
can-996	53	14	with	with	ADP
can-996	53	15	gga	gga	PROPN
can-996	53	16	(	(	PUNCT
can-996	53	17	rpbe	rpbe	PROPN
can-996	53	18	)	)	PUNCT
can-996	53	19	and	and	CCONJ
can-996	53	20	the	the	DET
can-996	53	21	calculation	calculation	NOUN
can-996	53	22	performed	perform	VERB
can-996	53	23	in	in	ADP
can-996	53	24	dftb	dftb	NOUN
can-996	53	25	module	module	NOUN
can-996	53	26	with	with	ADP
can-996	53	27	standard	standard	PROPN
can-996	53	28	diagonalizer	diagonalizer	PROPN
can-996	53	29	&	&	CCONJ
can-996	53	30	anderson	anderson	PROPN
can-996	53	31	smearing	smearing	PROPN
can-996	53	32	scheme	scheme	NOUN
can-996	53	33	were	be	AUX
can-996	53	34	found	find	VERB
can-996	53	35	to	to	PART
can-996	53	36	deliver	deliver	VERB
can-996	53	37	the	the	DET
can-996	53	38	best	good	ADJ
can-996	53	39	match	match	NOUN
can-996	53	40	.	.	PUNCT
can-996	54	1	hence	hence	ADV
can-996	54	2	thereafter	thereafter	ADV
can-996	54	3	,	,	PUNCT
can-996	54	4	electronic	electronic	ADJ
can-996	54	5	,	,	PUNCT
can-996	54	6	optical	optical	ADJ
can-996	54	7	and	and	CCONJ
can-996	54	8	thermodynamic	thermodynamic	ADJ
can-996	54	9	studies	study	NOUN
can-996	54	10	were	be	AUX
can-996	54	11	performed	perform	VERB
can-996	54	12	using	use	VERB
can-996	54	13	the	the	DET
can-996	54	14	same	same	ADJ
can-996	54	15	combination	combination	NOUN
can-996	54	16	of	of	ADP
can-996	54	17	functional	functional	ADJ
can-996	54	18	&	&	CCONJ
can-996	54	19	sub	sub	ADJ
can-996	54	20	-	-	ADJ
can-996	54	21	functional	functional	ADJ
can-996	54	22	.	.	PUNCT
can-996	55	1	4	4	X
can-996	55	2	.	.	NOUN
can-996	55	3	results	result	NOUN
can-996	55	4	and	and	CCONJ
can-996	55	5	discussions	discussion	NOUN
can-996	55	6	4.1	4.1	NUM
can-996	55	7	geometry	geometry	NOUN
can-996	55	8	optimization	optimization	NOUN
can-996	55	9	4.1.1	4.1.1	NUM
can-996	55	10	dftb	dftb	VERB
can-996	55	11	module	module	NOUN
can-996	55	12	while	while	SCONJ
can-996	55	13	performing	perform	VERB
can-996	55	14	static	static	ADJ
can-996	55	15	calculations	calculation	NOUN
can-996	55	16	with	with	ADP
can-996	55	17	self	self	NOUN
can-996	55	18	-	-	PUNCT
can-996	55	19	consistent	consistent	ADJ
can-996	55	20	charges	charge	NOUN
can-996	55	21	for	for	ADP
can-996	55	22	geometry	geometry	NOUN
can-996	55	23	optimization	optimization	NOUN
can-996	55	24	using	use	VERB
can-996	55	25	the	the	DET
can-996	55	26	smart	smart	ADJ
can-996	55	27	eigen	eigen	X
can-996	55	28	-	-	PUNCT
can-996	55	29	solver	solver	NOUN
can-996	55	30	in	in	ADP
can-996	55	31	the	the	DET
can-996	55	32	dftb	dftb	NOUN
can-996	55	33	module	module	NOUN
can-996	55	34	,	,	PUNCT
can-996	55	35	different	different	ADJ
can-996	55	36	combinations	combination	NOUN
can-996	55	37	of	of	ADP
can-996	55	38	diagonalization	diagonalization	NOUN
can-996	55	39	techniques	technique	NOUN
can-996	55	40	(	(	PUNCT
can-996	55	41	standard	standard	ADJ
can-996	55	42	,	,	PUNCT
can-996	55	43	divide	divide	NOUN
can-996	55	44	&	&	CCONJ
can-996	55	45	conquer	conquer	VERB
can-996	55	46	)	)	PUNCT
can-996	55	47	and	and	CCONJ
can-996	55	48	mixing	mix	VERB
can-996	55	49	schemes	scheme	NOUN
can-996	55	50	(	(	PUNCT
can-996	55	51	anderson	anderson	PROPN
can-996	55	52	,	,	PUNCT
can-996	55	53	broyden	broyden	ADJ
can-996	55	54	,	,	PUNCT
can-996	55	55	diis	diis	ADJ
can-996	55	56	&	&	CCONJ
can-996	55	57	linear	linear	PROPN
can-996	55	58	)	)	PUNCT
can-996	55	59	were	be	AUX
can-996	55	60	tried	try	VERB
can-996	55	61	keeping	keep	VERB
can-996	55	62	scc	scc	ADJ
can-996	55	63	tolerance	tolerance	NOUN
can-996	55	64	value	value	NOUN
can-996	55	65	at	at	ADP
can-996	55	66	0.1	0.1	NUM
can-996	55	67	×	×	NOUN
can-996	55	68	104	104	NUM
can-996	55	69	,	,	PUNCT
can-996	55	70	energy	energy	NOUN
can-996	55	71	tolerance	tolerance	NOUN
can-996	55	72	value	value	NOUN
can-996	55	73	at	at	ADP
can-996	55	74	0.05	0.05	NUM
can-996	55	75	kcal	kcal	NOUN
can-996	55	76	/	/	SYM
can-996	55	77	mol	mol	PROPN
can-996	55	78	,	,	PUNCT
can-996	55	79	force	force	VERB
can-996	55	80	tolerance	tolerance	NOUN
can-996	55	81	value	value	NOUN
can-996	55	82	at	at	ADP
can-996	55	83	0.05	0.05	NUM
can-996	55	84	kcal	kcal	NOUN
can-996	55	85	/	/	SYM
can-996	55	86	mol	mol	PROPN
can-996	55	87	/	/	SYM
can-996	55	88	ao	ao	PROPN
can-996	55	89	and	and	CCONJ
can-996	55	90	ewald	ewald	PROPN
can-996	55	91	alpha	alpha	PROPN
can-996	55	92	parameter	parameter	NOUN
can-996	55	93	≈	≈	PROPN
can-996	55	94	0.22	0.22	NUM
can-996	55	95	(	(	PUNCT
can-996	55	96	figure	figure	NOUN
can-996	55	97	1	1	NUM
can-996	55	98	)	)	PUNCT
can-996	55	99	.	.	PUNCT
can-996	56	1	the	the	DET
can-996	56	2	optimization	optimization	NOUN
can-996	56	3	process	process	NOUN
can-996	56	4	was	be	AUX
can-996	56	5	carried	carry	VERB
can-996	56	6	out	out	ADP
can-996	56	7	with	with	ADP
can-996	56	8	respect	respect	NOUN
can-996	56	9	to	to	ADP
can-996	56	10	the	the	DET
can-996	56	11	parameters	parameter	NOUN
can-996	56	12	like	like	ADP
can-996	56	13	energy	energy	NOUN
can-996	56	14	change	change	NOUN
can-996	56	15	,	,	PUNCT
can-996	56	16	force	force	NOUN
can-996	56	17	constant	constant	ADJ
can-996	56	18	and	and	CCONJ
can-996	56	19	normal	normal	ADJ
can-996	56	20	stress	stress	NOUN
can-996	56	21	component	component	NOUN
can-996	56	22	(	(	PUNCT
can-996	56	23	figure	figure	NOUN
can-996	56	24	2a	2a	NUM
can-996	56	25	)	)	PUNCT
can-996	56	26	and	and	CCONJ
can-996	56	27	converged	converge	VERB
can-996	56	28	at	at	ADP
can-996	56	29	different	different	ADJ
can-996	56	30	energies	energy	NOUN
can-996	56	31	for	for	ADP
can-996	56	32	different	different	ADJ
can-996	56	33	mixing	mixing	NOUN
can-996	56	34	schemes	scheme	NOUN
can-996	56	35	&	&	CCONJ
can-996	56	36	diagonalization	diagonalization	NOUN
can-996	56	37	techniques	technique	NOUN
can-996	56	38	,	,	PUNCT
can-996	56	39	finally	finally	ADV
can-996	56	40	leading	lead	VERB
can-996	56	41	to	to	ADP
can-996	56	42	an	an	DET
can-996	56	43	optimized	optimize	VERB
can-996	56	44	hexagonal	hexagonal	ADJ
can-996	56	45	geometry	geometry	NOUN
can-996	56	46	(	(	PUNCT
can-996	56	47	figures	figure	NOUN
can-996	56	48	2b	2b	NUM
can-996	56	49	&	&	CCONJ
can-996	56	50	2c	2c	NUM
can-996	56	51	)	)	PUNCT
can-996	56	52	.	.	PUNCT
can-996	57	1	in	in	ADP
can-996	57	2	all	all	DET
can-996	57	3	the	the	DET
can-996	57	4	tasks	task	NOUN
can-996	57	5	set	set	VERB
can-996	57	6	up	up	ADP
can-996	57	7	using	use	VERB
can-996	57	8	dftb	dftb	VERB
can-996	57	9	,	,	PUNCT
can-996	57	10	thermal	thermal	ADJ
can-996	57	11	smearing	smearing	NOUN
can-996	57	12	with	with	ADP
can-996	57	13	smearing	smear	VERB
can-996	57	14	parameter	parameter	NOUN
can-996	57	15	0.005	0.005	NUM
can-996	57	16	hartree	hartree	NOUN
can-996	57	17	was	be	AUX
can-996	57	18	used	use	VERB
can-996	57	19	without	without	ADP
can-996	57	20	any	any	DET
can-996	57	21	dipole	dipole	NOUN
can-996	57	22	correction	correction	NOUN
can-996	57	23	.	.	PUNCT
can-996	58	1	the	the	DET
can-996	58	2	results	result	NOUN
can-996	58	3	obtained	obtain	VERB
can-996	58	4	may	may	AUX
can-996	58	5	be	be	AUX
can-996	58	6	summarized	summarize	VERB
can-996	58	7	as	as	SCONJ
can-996	58	8	follows	follow	VERB
can-996	58	9	:	:	PUNCT
can-996	58	10	mixing	mix	VERB
can-996	58	11	scheme	scheme	NOUN
can-996	58	12	parameter	parameter	NOUN
can-996	58	13	standard	standard	PROPN
can-996	58	14	diagonalization	diagonalization	PROPN
can-996	58	15	divide	divide	PROPN
can-996	58	16	&	&	CCONJ
can-996	58	17	conqure	conqure	PROPN
can-996	58	18	diagonalization	diagonalization	PROPN
can-996	58	19	anderson	anderson	PROPN
can-996	58	20	broyden	broyden	PROPN
can-996	58	21	diis	diis	PROPN
can-996	58	22	linear	linear	PROPN
can-996	58	23	anderson	anderson	PROPN
can-996	58	24	broyden	broyden	PROPN
can-996	58	25	diis	diis	ADJ
can-996	58	26	linear	linear	PROPN
can-996	58	27	total	total	ADJ
can-996	58	28	energy	energy	NOUN
can-996	58	29	(	(	PUNCT
can-996	58	30	hartree	hartree	NOUN
can-996	58	31	)	)	PUNCT
can-996	58	32	–	–	PUNCT
can-996	58	33	61.84978	61.84978	NUM
can-996	58	34	–	–	PUNCT
can-996	58	35	61.57981	61.57981	NUM
can-996	58	36	–	–	PUNCT
can-996	58	37	61.57979	61.57979	NUM
can-996	58	38	–	–	PUNCT
can-996	58	39	61.57985	61.57985	NUM
can-996	58	40	–	–	PUNCT
can-996	58	41	61.57981	61.57981	NUM
can-996	58	42	–	–	PUNCT
can-996	58	43	61.57981	61.57981	NUM
can-996	58	44	–	–	PUNCT
can-996	58	45	61.57979	61.57979	NUM
can-996	58	46	–	–	PUNCT
can-996	58	47	61.57985	61.57985	NUM
can-996	58	48	total	total	ADJ
can-996	58	49	enthalpy	enthalpy	NOUN
can-996	58	50	(	(	PUNCT
can-996	58	51	kcal	kcal	PROPN
can-996	58	52	/	/	SYM
can-996	58	53	mol	mol	NOUN
can-996	58	54	)	)	PUNCT
can-996	58	55	–	–	PUNCT
can-996	58	56	38777.3	38777.3	NUM
can-996	58	57	–	–	PUNCT
can-996	58	58	38598.7	38598.7	NUM
can-996	58	59	–	–	PUNCT
can-996	58	60	38598.7	38598.7	NUM
can-996	58	61	–	–	PUNCT
can-996	58	62	38598.7	38598.7	NUM
can-996	58	63	–	–	PUNCT
can-996	58	64	38598.7	38598.7	NUM
can-996	58	65	–	–	PUNCT
can-996	58	66	38598.7	38598.7	NUM
can-996	58	67	–	–	PUNCT
can-996	58	68	38598.7	38598.7	NUM
can-996	58	69	–	–	PUNCT
can-996	58	70	38598.7	38598.7	NUM
can-996	58	71	free	free	ADJ
can-996	58	72	energy	energy	NOUN
can-996	58	73	(	(	PUNCT
can-996	58	74	hartree	hartree	NOUN
can-996	58	75	)	)	PUNCT
can-996	58	76	–	–	PUNCT
can-996	58	77	61.85235	61.85235	NUM
can-996	58	78	–	–	PUNCT
can-996	58	79	61.58217	61.58217	NUM
can-996	58	80	–	–	PUNCT
can-996	58	81	61.58217	61.58217	NUM
can-996	58	82	–	–	PUNCT
can-996	58	83	61.58215	61.58215	NUM
can-996	58	84	–	–	PUNCT
can-996	58	85	61.58216	61.58216	NUM
can-996	58	86	–	–	PUNCT
can-996	58	87	61.58217	61.58217	NUM
can-996	58	88	–	–	PUNCT
can-996	58	89	61.58217	61.58217	NUM
can-996	58	90	–	–	PUNCT
can-996	58	91	61.58215	61.58215	NUM
can-996	58	92	volume	volume	NOUN
can-996	58	93	(	(	PUNCT
can-996	58	94	a0)3	a0)3	ADP
can-996	58	95	0.288	0.288	NUM
can-996	58	96	×	×	NOUN
can-996	58	97	104	104	NUM
can-996	58	98	0.269	0.269	NUM
can-996	58	99	×	×	NOUN
can-996	58	100	104	104	NUM
can-996	58	101	0.269	0.269	NUM
can-996	58	102	×	×	NOUN
can-996	58	103	104	104	NUM
can-996	58	104	0.269	0.269	NUM
can-996	58	105	×	×	NOUN
can-996	58	106	104	104	NUM
can-996	58	107	0.269	0.269	NUM
can-996	58	108	×	×	NOUN
can-996	58	109	104	104	NUM
can-996	58	110	0.269	0.269	NUM
can-996	58	111	×	×	NOUN
can-996	58	112	104	104	NUM
can-996	58	113	0.269	0.269	NUM
can-996	58	114	×	×	NOUN
can-996	58	115	104	104	NUM
can-996	58	116	0.269	0.269	NUM
can-996	58	117	×	×	NOUN
can-996	58	118	104	104	NUM
can-996	58	119	pressure	pressure	NOUN
can-996	58	120	(	(	PUNCT
can-996	58	121	-pa	-pa	NOUN
can-996	58	122	)	)	PUNCT
can-996	58	123	0.260	0.260	NUM
can-996	58	124	×	×	NOUN
can-996	58	125	108	108	NUM
can-996	58	126	0.139	0.139	NUM
can-996	58	127	×	×	NOUN
can-996	58	128	108	108	NUM
can-996	58	129	0.054	0.054	NUM
can-996	58	130	×	×	NOUN
can-996	58	131	108	108	NUM
can-996	58	132	0.511	0.511	NUM
can-996	58	133	×	×	NOUN
can-996	58	134	108	108	NUM
can-996	58	135	0.082	0.082	NUM
can-996	58	136	×	×	NOUN
can-996	58	137	108	108	NUM
can-996	58	138	0.139	0.139	NUM
can-996	58	139	×	×	NOUN
can-996	58	140	108	108	NUM
can-996	58	141	0.054	0.054	NUM
can-996	58	142	×	×	NOUN
can-996	58	143	108	108	NUM
can-996	58	144	0.511	0.511	NUM
can-996	58	145	×	×	NOUN
can-996	58	146	108	108	NUM
can-996	58	147	rms	rm	NOUN
can-996	58	148	force	force	NOUN
can-996	58	149	(	(	PUNCT
can-996	58	150	kcal	kcal	PROPN
can-996	58	151	/	/	SYM
can-996	58	152	mol	mol	PROPN
can-996	58	153	/	/	SYM
can-996	58	154	a0	a0	NOUN
can-996	58	155	)	)	PUNCT
can-996	59	1	7.479	7.479	NUM
can-996	59	2	8.573	8.573	NUM
can-996	59	3	8.573	8.573	NUM
can-996	59	4	8.573	8.573	NUM
can-996	59	5	8.573	8.573	NUM
can-996	59	6	8.573	8.573	NUM
can-996	59	7	8.573	8.573	NUM
can-996	59	8	8.573	8.573	NUM
can-996	59	9	max	max	PROPN
can-996	59	10	.	.	PUNCT
can-996	59	11	force	force	PROPN
can-996	59	12	(	(	PUNCT
can-996	59	13	kcal	kcal	PROPN
can-996	59	14	/	/	SYM
can-996	59	15	mol	mol	PROPN
can-996	59	16	/	/	SYM
can-996	59	17	a0	a0	PROPN
can-996	59	18	)	)	PUNCT
can-996	59	19	12.90	12.90	NUM
can-996	59	20	14.69	14.69	NUM
can-996	59	21	14.69	14.69	NUM
can-996	59	22	14.69	14.69	NUM
can-996	59	23	14.69	14.69	NUM
can-996	59	24	14.69	14.69	NUM
can-996	59	25	14.69	14.69	NUM
can-996	59	26	14.69	14.69	NUM
can-996	59	27	rms	rm	NOUN
can-996	59	28	stress	stress	NOUN
can-996	59	29	(	(	PUNCT
can-996	59	30	gpa	gpa	PROPN
can-996	59	31	)	)	PUNCT
can-996	59	32	88.59	88.59	NUM
can-996	59	33	95.10	95.10	NUM
can-996	59	34	95.10	95.10	NUM
can-996	59	35	95.10	95.10	NUM
can-996	59	36	95.10	95.10	NUM
can-996	59	37	95.10	95.10	NUM
can-996	59	38	95.10	95.10	NUM
can-996	59	39	95.10	95.10	NUM
can-996	59	40	max	max	PROPN
can-996	59	41	.	.	PUNCT
can-996	60	1	stress	stress	NOUN
can-996	60	2	(	(	PUNCT
can-996	60	3	gpa	gpa	PROPN
can-996	60	4	)	)	PUNCT
can-996	60	5	167.6	167.6	NUM
can-996	60	6	184.3	184.3	NUM
can-996	60	7	184.3	184.3	NUM
can-996	60	8	184.3	184.3	NUM
can-996	60	9	184.3	184.3	NUM
can-996	60	10	184.3	184.3	NUM
can-996	60	11	184.3	184.3	NUM
can-996	60	12	184.3	184.3	NUM
can-996	60	13	table	table	NOUN
can-996	60	14	1	1	NUM
can-996	60	15	.	.	PUNCT
can-996	60	16	dftb	dftb	VERB
can-996	60	17	geometry	geometry	NOUN
can-996	60	18	optimization	optimization	NOUN
can-996	60	19	:	:	PUNCT
can-996	60	20	(	(	PUNCT
can-996	60	21	9	9	NUM
can-996	60	22	,	,	PUNCT
can-996	60	23	0	0	NUM
can-996	60	24	)	)	PUNCT
can-996	60	25	singlewalled	singlewalle	VERB
can-996	60	26	carbon	carbon	NOUN
can-996	60	27	nanotube	nanotube	NOUN
can-996	60	28	34	34	NUM
can-996	60	29	figure	figure	NOUN
can-996	60	30	1	1	NUM
can-996	60	31	.	.	PUNCT
can-996	61	1	dftb	dftb	VERB
can-996	61	2	geometry	geometry	NOUN
can-996	61	3	optimization	optimization	NOUN
can-996	61	4	w.r.t	w.r.t	VERB
can-996	61	5	.	.	PUNCT
can-996	62	1	a	a	DET
can-996	62	2	)	)	PUNCT
can-996	62	3	energy	energy	NOUN
can-996	62	4	b	b	NOUN
can-996	62	5	)	)	PUNCT
can-996	62	6	density	density	NOUN
can-996	62	7	c	c	NOUN
can-996	62	8	)	)	PUNCT
can-996	62	9	cell	cell	NOUN
can-996	62	10	lengths	length	NOUN
can-996	62	11	&	&	CCONJ
can-996	62	12	d	d	NOUN
can-996	62	13	)	)	PUNCT
can-996	62	14	cell	cell	NOUN
can-996	62	15	angles	angle	NOUN
can-996	62	16	.	.	PUNCT
can-996	63	1	figure	figure	NOUN
can-996	63	2	2	2	NUM
can-996	63	3	.	.	PUNCT
can-996	63	4	a	a	DET
can-996	63	5	)	)	PUNCT
can-996	63	6	geometry	geometry	NOUN
can-996	63	7	optimization	optimization	NOUN
can-996	63	8	convergence	convergence	NOUN
can-996	63	9	curve	curve	NOUN
can-996	63	10	.	.	PUNCT
can-996	64	1	b	b	X
can-996	64	2	)	)	PUNCT
can-996	64	3	optimized	optimize	VERB
can-996	64	4	geometry3d	geometry3d	NOUN
can-996	64	5	view	view	VERB
can-996	64	6	c	c	NOUN
can-996	64	7	)	)	PUNCT
can-996	64	8	optimized	optimize	VERB
can-996	64	9	geometrycross	geometrycross	NOUN
can-996	64	10	-	-	PUNCT
can-996	64	11	sectionalview	sectionalview	NOUN
can-996	64	12	.	.	PUNCT
can-996	65	1	35	35	NUM
can-996	65	2	it	it	PRON
can-996	65	3	can	can	AUX
can-996	65	4	be	be	AUX
can-996	65	5	seen	see	VERB
can-996	65	6	that	that	SCONJ
can-996	65	7	the	the	DET
can-996	65	8	structure	structure	NOUN
can-996	65	9	is	be	AUX
can-996	65	10	the	the	DET
can-996	65	11	most	most	ADV
can-996	65	12	stable	stable	ADJ
can-996	65	13	and	and	CCONJ
can-996	65	14	relaxed	relaxed	ADJ
can-996	65	15	when	when	SCONJ
can-996	65	16	treated	treat	VERB
can-996	65	17	with	with	ADP
can-996	65	18	anderson	anderson	PROPN
can-996	65	19	mixing	mix	VERB
can-996	65	20	scheme	scheme	NOUN
can-996	65	21	under	under	ADP
can-996	65	22	standard	standard	ADJ
can-996	65	23	diagonalization	diagonalization	NOUN
can-996	65	24	(	(	PUNCT
can-996	65	25	minimum	minimum	ADJ
can-996	65	26	energy	energy	NOUN
can-996	65	27	,	,	PUNCT
can-996	65	28	minimum	minimum	ADJ
can-996	65	29	force	force	NOUN
can-996	65	30	and	and	CCONJ
can-996	65	31	minimum	minimum	ADJ
can-996	65	32	stress	stress	NOUN
can-996	65	33	)	)	PUNCT
can-996	65	34	and	and	CCONJ
can-996	65	35	hence	hence	ADV
can-996	65	36	may	may	AUX
can-996	65	37	be	be	AUX
can-996	65	38	expected	expect	VERB
can-996	65	39	to	to	PART
can-996	65	40	produce	produce	VERB
can-996	65	41	the	the	DET
can-996	65	42	best	good	ADJ
can-996	65	43	results	result	NOUN
can-996	65	44	.	.	PUNCT
can-996	66	1	hence	hence	ADV
can-996	66	2	,	,	PUNCT
can-996	66	3	anderson	anderson	PROPN
can-996	66	4	smearing	smear	VERB
can-996	66	5	scheme	scheme	NOUN
can-996	66	6	in	in	ADP
can-996	66	7	combination	combination	NOUN
can-996	66	8	with	with	ADP
can-996	66	9	standard	standard	ADJ
can-996	66	10	diagonalization	diagonalization	NOUN
can-996	66	11	implemented	implement	VERB
can-996	66	12	using	use	VERB
can-996	66	13	smart	smart	ADJ
can-996	66	14	algorithm	algorithm	NOUN
can-996	66	15	is	be	AUX
can-996	66	16	strongly	strongly	ADV
can-996	66	17	recommended	recommend	VERB
can-996	66	18	for	for	ADP
can-996	66	19	studying	study	VERB
can-996	66	20	singlewalled	singlewalle	VERB
can-996	66	21	nanotubes	nanotube	NOUN
can-996	66	22	.	.	PUNCT
can-996	67	1	4.1.2	4.1.2	NUM
can-996	67	2	castep	castep	NOUN
can-996	67	3	module	module	NOUN
can-996	67	4	in	in	ADP
can-996	67	5	the	the	DET
can-996	67	6	castep	castep	NOUN
can-996	67	7	module	module	NOUN
can-996	67	8	,	,	PUNCT
can-996	67	9	electronic	electronic	ADJ
can-996	67	10	minimization	minimization	NOUN
can-996	67	11	of	of	ADP
can-996	67	12	the	the	DET
can-996	67	13	system	system	NOUN
can-996	67	14	was	be	AUX
can-996	67	15	performed	perform	VERB
can-996	67	16	using	use	VERB
can-996	67	17	pulay	pulay	NOUN
can-996	67	18	density	density	NOUN
can-996	67	19	mixing	mix	VERB
can-996	67	20	treatment	treatment	NOUN
can-996	67	21	of	of	ADP
can-996	67	22	the	the	DET
can-996	67	23	electrons	electron	NOUN
can-996	67	24	.	.	PUNCT
can-996	68	1	cut	cut	VERB
can-996	68	2	-	-	PUNCT
can-996	68	3	off	off	ADP
can-996	68	4	energy	energy	NOUN
can-996	68	5	for	for	ADP
can-996	68	6	density	density	NOUN
can-996	68	7	mixing	mixing	NOUN
can-996	68	8	was	be	AUX
can-996	68	9	chosen	choose	VERB
can-996	68	10	to	to	PART
can-996	68	11	be	be	AUX
can-996	68	12	240.0	240.0	NUM
can-996	68	13	ev	ev	NOUN
can-996	68	14	with	with	ADP
can-996	68	15	a	a	DET
can-996	68	16	charge	charge	NOUN
can-996	68	17	density	density	NOUN
can-996	68	18	mixing	mix	VERB
can-996	68	19	g	g	NOUN
can-996	68	20	-	-	PUNCT
can-996	68	21	vector	vector	NOUN
can-996	68	22	of	of	ADP
can-996	68	23	1.5	1.5	NUM
can-996	68	24	/	/	SYM
can-996	68	25	ao	ao	PROPN
can-996	68	26	.	.	PUNCT
can-996	69	1	pseudo	pseudo	NOUN
can-996	69	2	-	-	ADJ
can-996	69	3	atomic	atomic	ADJ
can-996	69	4	calculations	calculation	NOUN
can-996	69	5	using	use	VERB
can-996	69	6	lda	lda	PROPN
can-996	69	7	(	(	PUNCT
can-996	69	8	ca	ca	NOUN
can-996	69	9	-	-	PUNCT
can-996	69	10	pz	pz	NOUN
can-996	69	11	)	)	PUNCT
can-996	69	12	,	,	PUNCT
can-996	69	13	gga	gga	NOUN
can-996	69	14	(	(	PUNCT
can-996	69	15	rpbe	rpbe	PROPN
can-996	69	16	)	)	PUNCT
can-996	69	17	,	,	PUNCT
can-996	69	18	gga	gga	PROPN
can-996	69	19	(	(	PUNCT
can-996	69	20	wc	wc	PROPN
can-996	69	21	)	)	PUNCT
can-996	69	22	,	,	PUNCT
can-996	69	23	gga	gga	NOUN
can-996	69	24	(	(	PUNCT
can-996	69	25	pw91	pw91	PROPN
can-996	69	26	)	)	PUNCT
can-996	69	27	&	&	CCONJ
can-996	69	28	gga	gga	PROPN
can-996	69	29	(	(	PUNCT
can-996	69	30	pbesol	pbesol	ADJ
can-996	69	31	)	)	PUNCT
can-996	69	32	functionals	functional	NOUN
can-996	69	33	with	with	ADP
can-996	69	34	an	an	DET
can-996	69	35	energy	energy	NOUN
can-996	69	36	tolerance	tolerance	NOUN
can-996	69	37	value	value	NOUN
can-996	69	38	of	of	ADP
can-996	69	39	2	2	NUM
can-996	69	40	×	×	NOUN
can-996	69	41	10–5	10–5	NUM
can-996	69	42	ev	ev	NOUN
can-996	69	43	/	/	SYM
can-996	69	44	atom	atom	NOUN
can-996	69	45	and	and	CCONJ
can-996	69	46	maximum	maximum	ADJ
can-996	69	47	force	force	NOUN
can-996	69	48	tolerance	tolerance	NOUN
can-996	69	49	value	value	NOUN
can-996	69	50	of	of	ADP
can-996	69	51	0.05	0.05	NUM
can-996	69	52	ev	ev	NOUN
can-996	69	53	/	/	SYM
can-996	69	54	ao	ao	PROPN
can-996	69	55	were	be	AUX
can-996	69	56	performed	perform	VERB
can-996	69	57	with	with	ADP
can-996	69	58	a	a	DET
can-996	69	59	charge	charge	NOUN
can-996	69	60	spilling	spilling	NOUN
can-996	69	61	parameter	parameter	NOUN
can-996	69	62	for	for	ADP
can-996	69	63	spin	spin	NOUN
can-996	69	64	component	component	NOUN
can-996	69	65	1	1	NUM
can-996	69	66	equal	equal	ADJ
can-996	69	67	to	to	ADP
can-996	69	68	1.06	1.06	NUM
can-996	69	69	%	%	NOUN
can-996	69	70	.	.	PUNCT
can-996	70	1	geometry	geometry	NOUN
can-996	70	2	of	of	ADP
can-996	70	3	the	the	DET
can-996	70	4	system	system	NOUN
can-996	70	5	was	be	AUX
can-996	70	6	optimized	optimize	VERB
can-996	70	7	with	with	ADP
can-996	70	8	respect	respect	NOUN
can-996	70	9	to	to	ADP
can-996	70	10	energy	energy	NOUN
can-996	70	11	change	change	NOUN
can-996	70	12	,	,	PUNCT
can-996	70	13	max	max	PROPN
can-996	70	14	.	.	PROPN
can-996	70	15	displacement	displacement	PROPN
can-996	70	16	,	,	PUNCT
can-996	70	17	max	max	PROPN
can-996	70	18	.	.	PROPN
can-996	70	19	force	force	PROPN
can-996	70	20	and	and	CCONJ
can-996	70	21	max	max	PROPN
can-996	70	22	.	.	PROPN
can-996	70	23	stress	stress	NOUN
can-996	70	24	(	(	PUNCT
can-996	70	25	figure	figure	NOUN
can-996	70	26	3	3	NUM
can-996	70	27	)	)	PUNCT
can-996	70	28	.	.	PUNCT
can-996	71	1	figure	figure	VERB
can-996	71	2	3	3	NUM
can-996	71	3	.	.	PUNCT
can-996	71	4	castep	castep	NOUN
can-996	71	5	geometry	geometry	NOUN
can-996	71	6	optimization	optimization	NOUN
can-996	71	7	a	a	PRON
can-996	71	8	)	)	PUNCT
can-996	71	9	energy	energy	NOUN
can-996	71	10	evolution	evolution	NOUN
can-996	71	11	b	b	NOUN
can-996	71	12	)	)	PUNCT
can-996	71	13	optimization	optimization	NOUN
can-996	71	14	convergence	convergence	NOUN
can-996	71	15	w.r.t	w.r.t	VERB
can-996	71	16	.	.	PUNCT
can-996	72	1	i	i	PRON
can-996	72	2	)	)	PUNCT
can-996	72	3	energy	energy	PROPN
can-996	72	4	ii	ii	PROPN
can-996	72	5	)	)	PUNCT
can-996	72	6	max	max	PROPN
can-996	72	7	.	.	PUNCT
can-996	73	1	displacement	displacement	PROPN
can-996	73	2	iii	iii	PROPN
can-996	73	3	)	)	PUNCT
can-996	73	4	max	max	PROPN
can-996	73	5	.	.	PUNCT
can-996	73	6	force	force	PROPN
can-996	73	7	&	&	CCONJ
can-996	73	8	iv	iv	PROPN
can-996	73	9	)	)	PUNCT
can-996	73	10	max	max	PROPN
can-996	73	11	.	.	PUNCT
can-996	73	12	stress	stress	PROPN
can-996	73	13	.	.	PUNCT
can-996	74	1	ultrasoft	ultrasoft	ADJ
can-996	74	2	pseudo	pseudo	NOUN
can-996	74	3	-	-	NOUN
can-996	74	4	potential	potential	NOUN
can-996	74	5	was	be	AUX
can-996	74	6	used	use	VERB
can-996	74	7	in	in	ADP
can-996	74	8	the	the	DET
can-996	74	9	reciprocal	reciprocal	ADJ
can-996	74	10	lattice	lattice	NOUN
can-996	74	11	with	with	ADP
can-996	74	12	fixed	fix	VERB
can-996	74	13	basis	basis	NOUN
can-996	74	14	set	set	VERB
can-996	74	15	quality	quality	NOUN
can-996	74	16	using	use	VERB
can-996	74	17	gaussian	gaussian	ADJ
can-996	74	18	smearing	smearing	NOUN
can-996	74	19	scheme	scheme	NOUN
can-996	74	20	with	with	ADP
can-996	74	21	smearing	smear	VERB
can-996	74	22	width	width	NOUN
can-996	74	23	of	of	ADP
can-996	74	24	0.1	0.1	NUM
can-996	74	25	ev	ev	INTJ
can-996	74	26	without	without	ADP
can-996	74	27	any	any	DET
can-996	74	28	periodic	periodic	ADJ
can-996	74	29	dipole	dipole	NOUN
can-996	74	30	correction	correction	NOUN
can-996	74	31	.	.	PUNCT
can-996	75	1	geometry	geometry	NOUN
can-996	75	2	of	of	ADP
can-996	75	3	the	the	DET
can-996	75	4	system	system	NOUN
can-996	75	5	was	be	AUX
can-996	75	6	optimized	optimize	VERB
can-996	75	7	using	use	VERB
can-996	75	8	bfgs	bfgs	ADJ
can-996	75	9	algorithm	algorithm	NOUN
can-996	75	10	implementing	implement	VERB
can-996	75	11	variable	variable	ADJ
can-996	75	12	cell	cell	NOUN
can-996	75	13	method	method	NOUN
can-996	75	14	with	with	ADP
can-996	75	15	geometry	geometry	NOUN
can-996	75	16	line	line	NOUN
can-996	75	17	minimiser	minimiser	NOUN
can-996	75	18	of	of	ADP
can-996	75	19	tolerance	tolerance	NOUN
can-996	75	20	0.4	0.4	NUM
can-996	75	21	.	.	PUNCT
can-996	76	1	lattice	lattice	PROPN
can-996	76	2	parameters	parameter	NOUN
can-996	76	3	obtained	obtain	VERB
can-996	76	4	after	after	ADP
can-996	76	5	geometry	geometry	NOUN
can-996	76	6	optimization	optimization	NOUN
can-996	76	7	were	be	AUX
can-996	76	8	a	a	DET
can-996	76	9	=	=	SYM
can-996	76	10	10.392983	10.392983	NUM
can-996	76	11	ao	ao	NOUN
can-996	76	12	,	,	PUNCT
can-996	76	13	b	b	NOUN
can-996	76	14	=	=	SYM
can-996	76	15	10.392983	10.392983	NUM
can-996	76	16	ao	ao	NOUN
can-996	76	17	&	&	CCONJ
can-996	76	18	c	c	PROPN
can-996	76	19	=	=	PROPN
can-996	76	20	4.260000	4.260000	NUM
can-996	76	21	ao	ao	NOUN
can-996	76	22	(	(	PUNCT
can-996	76	23	cell	cell	NOUN
can-996	76	24	volume	volume	NOUN
can-996	76	25	=	=	PUNCT
can-996	76	26	398.492992	398.492992	NUM
can-996	76	27	(	(	PUNCT
can-996	76	28	a0)3	a0)3	SYM
can-996	76	29	)	)	PUNCT
can-996	76	30	with	with	ADP
can-996	76	31	cell	cell	NOUN
can-996	76	32	angles	angle	NOUN
can-996	76	33	90o	90o	NUM
can-996	76	34	,	,	PUNCT
can-996	76	35	90o	90o	NOUN
can-996	76	36	&	&	CCONJ
can-996	76	37	120o	120o	NOUN
can-996	76	38	confirming	confirm	VERB
can-996	76	39	the	the	DET
can-996	76	40	suggested	suggest	VERB
can-996	76	41	hexagonal	hexagonal	ADJ
can-996	76	42	geometry	geometry	NOUN
can-996	76	43	(	(	PUNCT
can-996	76	44	figure	figure	NOUN
can-996	76	45	4	4	NUM
can-996	76	46	)	)	PUNCT
can-996	76	47	.	.	PUNCT
can-996	77	1	figure	figure	VERB
can-996	77	2	4	4	NUM
can-996	77	3	.	.	PUNCT
can-996	77	4	optimized	optimize	VERB
can-996	77	5	geometry	geometry	NOUN
can-996	77	6	obtained	obtain	VERB
can-996	77	7	by	by	ADP
can-996	77	8	supercell	supercell	NOUN
can-996	77	9	approach	approach	NOUN
can-996	77	10	using	use	VERB
can-996	77	11	castep	castep	NOUN
can-996	77	12	a	a	PRON
can-996	77	13	)	)	PUNCT
can-996	77	14	lateral	lateral	ADJ
can-996	77	15	view	view	NOUN
can-996	77	16	b	b	NOUN
can-996	77	17	)	)	PUNCT
can-996	77	18	3	3	NUM
can-996	77	19	-	-	SYM
can-996	77	20	d	d	NOUN
can-996	77	21	view	view	NOUN
can-996	77	22	.	.	PUNCT
can-996	78	1	the	the	DET
can-996	78	2	unit	unit	NOUN
can-996	78	3	chosen	choose	VERB
can-996	78	4	comprised	comprise	VERB
can-996	78	5	of	of	ADP
can-996	78	6	36	36	NUM
can-996	78	7	units	unit	NOUN
can-996	78	8	.	.	PUNCT
can-996	79	1	as	as	SCONJ
can-996	79	2	ex36	ex36	PROPN
can-996	79	3	pected	pecte	VERB
can-996	79	4	,	,	PUNCT
can-996	79	5	the	the	DET
can-996	79	6	first	first	ADJ
can-996	79	7	brullion	brullion	NOUN
can-996	79	8	zone	zone	NOUN
can-996	79	9	obtained	obtain	VERB
can-996	79	10	was	be	AUX
can-996	79	11	also	also	ADV
can-996	79	12	hexagonal	hexagonal	ADJ
can-996	79	13	.	.	PUNCT
can-996	80	1	supercell	supercell	PROPN
can-996	80	2	approach	approach	NOUN
can-996	80	3	was	be	AUX
can-996	80	4	adopted	adopt	VERB
can-996	80	5	.	.	PUNCT
can-996	81	1	6	6	NUM
can-996	81	2	k	k	NOUN
can-996	81	3	-	-	PUNCT
can-996	81	4	points	point	NOUN
can-996	81	5	were	be	AUX
can-996	81	6	chosen	choose	VERB
can-996	81	7	for	for	ADP
can-996	81	8	bz	bz	PROPN
can-996	81	9	sampling	sample	VERB
can-996	81	10	.	.	PUNCT
can-996	82	1	4.2	4.2	NUM
can-996	82	2	electronic	electronic	ADJ
can-996	82	3	properties	property	NOUN
can-996	82	4	continuing	continue	VERB
can-996	82	5	with	with	ADP
can-996	82	6	the	the	DET
can-996	82	7	ground	ground	NOUN
can-996	82	8	state	state	NOUN
can-996	82	9	wavefunctions	wavefunction	NOUN
can-996	82	10	during	during	ADP
can-996	82	11	the	the	DET
can-996	82	12	geometry	geometry	NOUN
can-996	82	13	optimization	optimization	NOUN
can-996	82	14	task	task	NOUN
can-996	82	15	and	and	CCONJ
can-996	82	16	the	the	DET
can-996	82	17	ground	ground	NOUN
can-996	82	18	state	state	NOUN
can-996	82	19	density	density	NOUN
can-996	82	20	thus	thus	ADV
can-996	82	21	calculated	calculate	VERB
can-996	82	22	,	,	PUNCT
can-996	82	23	general	general	ADJ
can-996	82	24	k	k	ADJ
can-996	82	25	-	-	PUNCT
can-996	82	26	point	point	NOUN
can-996	82	27	calculations	calculation	NOUN
can-996	82	28	for	for	ADP
can-996	82	29	band	band	NOUN
can-996	82	30	structure	structure	NOUN
can-996	82	31	were	be	AUX
can-996	82	32	performed	perform	VERB
can-996	82	33	using	use	VERB
can-996	82	34	complex	complex	ADJ
can-996	82	35	wavefunction	wavefunction	NOUN
can-996	82	36	with	with	ADP
can-996	82	37	84	84	NUM
can-996	82	38	bands	band	NOUN
can-996	82	39	per	per	ADP
can-996	82	40	k	k	NOUN
can-996	82	41	-	-	NOUN
can-996	82	42	point	point	NOUN
can-996	82	43	and	and	CCONJ
can-996	82	44	a	a	DET
can-996	82	45	band	band	NOUN
can-996	82	46	convergence	convergence	NOUN
can-996	82	47	tolerance	tolerance	NOUN
can-996	82	48	of	of	ADP
can-996	82	49	0.1	0.1	NUM
can-996	82	50	×	×	PROPN
can-996	82	51	10–4	10–4	NUM
can-996	82	52	ev	ev	PROPN
can-996	82	53	.	.	PROPN
can-996	82	54	fermi	fermi	PROPN
can-996	82	55	energy	energy	NOUN
can-996	82	56	for	for	ADP
can-996	82	57	the	the	DET
can-996	82	58	spin	spin	NOUN
can-996	82	59	-	-	PUNCT
can-996	82	60	degenerate	degenerate	ADJ
can-996	82	61	system	system	NOUN
can-996	82	62	with	with	ADP
can-996	82	63	electrical	electrical	ADJ
can-996	82	64	quadrupole	quadrupole	NOUN
can-996	82	65	moment	moment	NOUN
can-996	82	66	0.0332700	0.0332700	NUM
can-996	82	67	barn	barn	NOUN
can-996	82	68	was	be	AUX
can-996	82	69	calculated	calculate	VERB
can-996	82	70	keeping	keep	VERB
can-996	82	71	23	23	NUM
can-996	82	72	basis	basis	NOUN
can-996	82	73	set	set	VERB
can-996	82	74	k	k	NOUN
can-996	82	75	-	-	PUNCT
can-996	82	76	points	point	NOUN
can-996	82	77	under	under	ADP
can-996	82	78	consideration	consideration	NOUN
can-996	82	79	.	.	PUNCT
can-996	83	1	general	general	ADJ
can-996	83	2	k	k	ADJ
can-996	83	3	-	-	PUNCT
can-996	83	4	point	point	NOUN
can-996	83	5	calculations	calculation	NOUN
can-996	83	6	for	for	ADP
can-996	83	7	density	density	NOUN
can-996	83	8	of	of	ADP
can-996	83	9	states	state	NOUN
can-996	83	10	were	be	AUX
can-996	83	11	also	also	ADV
can-996	83	12	performed	perform	VERB
can-996	83	13	treating	treat	VERB
can-996	83	14	the	the	DET
can-996	83	15	system	system	NOUN
can-996	83	16	as	as	ADP
can-996	83	17	non	non	ADJ
can-996	83	18	-	-	ADJ
can-996	83	19	spin	spin	NOUN
can-996	83	20	-	-	PUNCT
can-996	83	21	polarized	polarize	VERB
can-996	83	22	with	with	ADP
can-996	83	23	total	total	ADJ
can-996	83	24	energy	energy	NOUN
can-996	83	25	/	/	SYM
can-996	83	26	atom	atom	NOUN
can-996	83	27	convergence	convergence	NOUN
can-996	83	28	tolerance	tolerance	NOUN
can-996	83	29	value	value	NOUN
can-996	83	30	equal	equal	ADJ
can-996	83	31	to	to	ADP
can-996	83	32	0.2	0.2	NUM
can-996	83	33	×	×	NOUN
can-996	83	34	10–5	10–5	NUM
can-996	83	35	ev	ev	NOUN
can-996	83	36	,	,	PUNCT
can-996	83	37	all	all	PRON
can-996	83	38	bands	band	NOUN
can-996	83	39	spilling	spill	VERB
can-996	83	40	parameter	parameter	NOUN
can-996	83	41	for	for	ADP
can-996	83	42	spin	spin	NOUN
can-996	83	43	component	component	NOUN
can-996	83	44	1	1	NUM
can-996	83	45	&	&	CCONJ
can-996	83	46	eigen	eigen	PROPN
can-996	83	47	energy	energy	PROPN
can-996	83	48	convergence	convergence	NOUN
can-996	83	49	tolerance	tolerance	NOUN
can-996	83	50	value	value	NOUN
can-996	83	51	equal	equal	ADJ
can-996	83	52	to	to	ADP
can-996	83	53	0.8276	0.8276	NUM
can-996	83	54	×	×	NOUN
can-996	83	55	10–6	10–6	NUM
can-996	83	56	ev	ev	NOUN
can-996	83	57	.	.	PROPN
can-996	84	1	4.2.1	4.2.1	NUM
can-996	84	2	dftb	dftb	VERB
can-996	84	3	module	module	NOUN
can-996	84	4	band	band	NOUN
can-996	84	5	structure	structure	NOUN
can-996	84	6	and	and	CCONJ
can-996	84	7	density	density	NOUN
can-996	84	8	of	of	ADP
can-996	84	9	states	state	NOUN
can-996	84	10	of	of	ADP
can-996	84	11	the	the	DET
can-996	84	12	optimized	optimize	VERB
can-996	84	13	structural	structural	ADJ
can-996	84	14	unit	unit	NOUN
can-996	84	15	were	be	AUX
can-996	84	16	determined	determine	VERB
can-996	84	17	and	and	CCONJ
can-996	84	18	investigated	investigate	VERB
can-996	84	19	using	use	VERB
can-996	84	20	smart	smart	ADJ
can-996	84	21	algorithm	algorithm	NOUN
can-996	84	22	without	without	ADP
can-996	84	23	any	any	DET
can-996	84	24	dispersion	dispersion	NOUN
can-996	84	25	correction	correction	NOUN
can-996	84	26	using	use	VERB
can-996	84	27	various	various	ADJ
can-996	84	28	combinations	combination	NOUN
can-996	84	29	of	of	ADP
can-996	84	30	diagonalization	diagonalization	NOUN
can-996	84	31	techniques	technique	NOUN
can-996	84	32	(	(	PUNCT
can-996	84	33	standard	standard	ADJ
can-996	84	34	/	/	SYM
can-996	84	35	divide	divide	PROPN
can-996	84	36	&	&	CCONJ
can-996	84	37	conquer	conquer	VERB
can-996	84	38	)	)	PUNCT
can-996	84	39	and	and	CCONJ
can-996	84	40	mixing	mix	VERB
can-996	84	41	schemes	scheme	NOUN
can-996	84	42	(	(	PUNCT
can-996	84	43	anderson	anderson	NOUN
can-996	84	44	/	/	SYM
can-996	84	45	broyden	broyden	PROPN
can-996	84	46	/	/	SYM
can-996	84	47	diis	diis	ADJ
can-996	84	48	/	/	SYM
can-996	84	49	linear	linear	NOUN
can-996	84	50	)	)	PUNCT
can-996	84	51	(	(	PUNCT
can-996	84	52	figure	figure	NOUN
can-996	84	53	5	5	NUM
can-996	84	54	)	)	PUNCT
can-996	84	55	.	.	PUNCT
can-996	85	1	thermal	thermal	ADJ
can-996	85	2	smearing	smearing	NOUN
can-996	85	3	with	with	ADP
can-996	85	4	smearing	smear	VERB
can-996	85	5	parameter	parameter	NOUN
can-996	85	6	equal	equal	ADJ
can-996	85	7	to	to	ADP
can-996	85	8	0.005	0.005	NUM
can-996	85	9	hartree	hartree	NOUN
can-996	85	10	was	be	AUX
can-996	85	11	used	use	VERB
can-996	85	12	during	during	ADP
can-996	85	13	all	all	DET
can-996	85	14	these	these	DET
can-996	85	15	band	band	NOUN
can-996	85	16	structure	structure	NOUN
can-996	85	17	calculations	calculation	NOUN
can-996	85	18	.	.	PUNCT
can-996	86	1	the	the	DET
can-996	86	2	values	value	NOUN
can-996	86	3	of	of	ADP
can-996	86	4	band	band	NOUN
can-996	86	5	gap	gap	NOUN
can-996	86	6	of	of	ADP
can-996	86	7	(	(	PUNCT
can-996	86	8	9	9	NUM
can-996	86	9	,	,	PUNCT
can-996	86	10	0	0	NUM
can-996	86	11	)	)	PUNCT
can-996	86	12	swcnt	swcnt	ADP
can-996	86	13	calculated	calculate	VERB
can-996	86	14	using	use	VERB
can-996	86	15	dftb	dftb	VERB
can-996	86	16	module	module	NOUN
can-996	86	17	can	can	AUX
can-996	86	18	be	be	AUX
can-996	86	19	summarized	summarize	VERB
can-996	86	20	as	as	ADP
can-996	86	21	below	below	ADV
can-996	86	22	:	:	PUNCT
can-996	86	23	band	band	NOUN
can-996	86	24	structure	structure	NOUN
can-996	86	25	and	and	CCONJ
can-996	86	26	density	density	NOUN
can-996	86	27	of	of	ADP
can-996	86	28	states	state	NOUN
can-996	86	29	of	of	ADP
can-996	86	30	(	(	PUNCT
can-996	86	31	9,0	9,0	NUM
can-996	86	32	)	)	PUNCT
can-996	86	33	swcnt	swcnt	ADP
can-996	86	34	calculated	calculate	VERB
can-996	86	35	using	use	VERB
can-996	86	36	density	density	NOUN
can-996	86	37	functional	functional	ADJ
can-996	86	38	tight	tight	ADJ
can-996	86	39	binding	bind	VERB
can-996	86	40	module	module	NOUN
can-996	86	41	figure	figure	NOUN
can-996	86	42	5a	5a	NUM
can-996	86	43	)	)	PUNCT
can-996	86	44	.	.	PUNCT
can-996	87	1	band	band	NOUN
can-996	87	2	structure	structure	NOUN
can-996	87	3	deduced	deduce	VERB
can-996	87	4	with	with	ADP
can-996	87	5	eigen	eigen	PROPN
can-996	87	6	-	-	PUNCT
can-996	87	7	solver	solver	VERB
can-996	87	8	“	"	PUNCT
can-996	87	9	divide	divide	NOUN
can-996	87	10	&	&	CCONJ
can-996	87	11	conquer	conquer	PROPN
can-996	87	12	”	"	PUNCT
can-996	87	13	,	,	PUNCT
can-996	87	14	mixing	mix	VERB
can-996	87	15	scheme	scheme	NOUN
can-996	87	16	—	—	PUNCT
can-996	87	17	anderson	anderson	PROPN
can-996	87	18	.	.	PUNCT
can-996	88	1	on	on	ADP
can-996	88	2	the	the	DET
can-996	88	3	basis	basis	NOUN
can-996	88	4	of	of	ADP
can-996	88	5	the	the	DET
can-996	88	6	measurements	measurement	NOUN
can-996	88	7	made	make	VERB
can-996	88	8	by	by	ADP
can-996	88	9	leiber	leiber	PROPN
can-996	88	10	et	et	PROPN
can-996	88	11	al	al	PROPN
can-996	88	12	.	.	PROPN
can-996	89	1	under	under	ADP
can-996	89	2	ultrahigh	ultrahigh	ADJ
can-996	89	3	vacuum	vacuum	NOUN
can-996	89	4	conditions	condition	NOUN
can-996	89	5	at	at	ADP
can-996	89	6	5	5	NUM
can-996	89	7	k	k	NOUN
can-996	89	8	on	on	ADP
can-996	89	9	a	a	DET
can-996	89	10	au	au	X
can-996	89	11	(	(	PUNCT
can-996	89	12	111	111	NUM
can-996	89	13	)	)	PUNCT
can-996	89	14	substrate	substrate	NOUN
can-996	89	15	,	,	PUNCT
can-996	89	16	the	the	DET
can-996	89	17	experimental	experimental	ADJ
can-996	89	18	value	value	NOUN
can-996	89	19	of	of	ADP
can-996	89	20	the	the	DET
can-996	89	21	band	band	NOUN
can-996	89	22	gap	gap	NOUN
can-996	89	23	of	of	ADP
can-996	89	24	(	(	PUNCT
can-996	89	25	9	9	NUM
can-996	89	26	,	,	PUNCT
can-996	89	27	0	0	NUM
can-996	89	28	)	)	PUNCT
can-996	89	29	swcnt	swcnt	ADP
can-996	89	30	has	have	AUX
can-996	89	31	been	be	AUX
can-996	89	32	found	find	VERB
can-996	89	33	to	to	PART
can-996	89	34	be	be	AUX
can-996	89	35	0.080	0.080	NUM
can-996	89	36	ev[48	ev[48	PROPN
can-996	89	37	]	]	PUNCT
can-996	89	38	.	.	PUNCT
can-996	90	1	by	by	ADP
can-996	90	2	comparing	compare	VERB
can-996	90	3	the	the	DET
can-996	90	4	simulation	simulation	NOUN
can-996	90	5	results	result	VERB
can-996	90	6	with	with	ADP
can-996	90	7	this	this	DET
can-996	90	8	experimental	experimental	ADJ
can-996	90	9	value	value	NOUN
can-996	90	10	,	,	PUNCT
can-996	90	11	it	it	PRON
can-996	90	12	can	can	AUX
can-996	90	13	be	be	AUX
can-996	90	14	inferred	infer	VERB
can-996	90	15	that	that	SCONJ
can-996	90	16	dftb	dftb	NOUN
can-996	90	17	module	module	NOUN
can-996	90	18	tends	tend	VERB
can-996	90	19	to	to	PART
can-996	90	20	drastically	drastically	ADV
can-996	90	21	underestimate	underestimate	VERB
can-996	90	22	the	the	DET
can-996	90	23	band	band	NOUN
can-996	90	24	gap	gap	NOUN
can-996	90	25	value	value	NOUN
can-996	90	26	.	.	PUNCT
can-996	91	1	however	however	ADV
can-996	91	2	,	,	PUNCT
can-996	91	3	the	the	DET
can-996	91	4	results	result	NOUN
can-996	91	5	obtained	obtain	VERB
can-996	91	6	with	with	ADP
can-996	91	7	standard	standard	ADJ
can-996	91	8	diagonalizer	diagonalizer	NOUN
can-996	91	9	and	and	CCONJ
can-996	91	10	anderson	anderson	NOUN
can-996	91	11	mixing	mix	VERB
can-996	91	12	scheme	scheme	NOUN
can-996	91	13	with	with	ADP
can-996	91	14	mixing	mix	VERB
can-996	91	15	parameter	parameter	NOUN
can-996	91	16	0.05	0.05	NUM
can-996	91	17	are	be	AUX
can-996	91	18	comparatively	comparatively	ADV
can-996	91	19	close	close	ADJ
can-996	91	20	enough	enough	ADV
can-996	91	21	.	.	PUNCT
can-996	92	1	4.2.2	4.2.2	NUM
can-996	92	2	castep	castep	NOUN
can-996	92	3	module	module	NOUN
can-996	92	4	band	band	NOUN
can-996	92	5	structure	structure	NOUN
can-996	92	6	and	and	CCONJ
can-996	92	7	density	density	NOUN
can-996	92	8	of	of	ADP
can-996	92	9	states	state	NOUN
can-996	92	10	were	be	AUX
can-996	92	11	also	also	ADV
can-996	92	12	standard	standard	ADJ
can-996	92	13	diagonalization	diagonalization	NOUN
can-996	92	14	divide	divide	PROPN
can-996	92	15	&	&	CCONJ
can-996	92	16	conqure	conqure	PROPN
can-996	92	17	diagonalization	diagonalization	PROPN
can-996	92	18	anderson	anderson	PROPN
can-996	92	19	broyden	broyden	PROPN
can-996	92	20	diis	diis	PROPN
can-996	92	21	linear	linear	PROPN
can-996	92	22	anderson	anderson	PROPN
can-996	92	23	broyden	broyden	PROPN
can-996	92	24	diis	diis	ADJ
can-996	92	25	linear	linear	PROPN
can-996	92	26	0.063	0.063	NUM
can-996	92	27	ev	ev	ADP
can-996	92	28	0.003	0.003	NUM
can-996	92	29	ev	ev	PROPN
can-996	92	30	0.005	0.005	NUM
can-996	92	31	ev	ev	PART
can-996	92	32	0.004	0.004	NUM
can-996	92	33	ev	ev	PART
can-996	92	34	0.003	0.003	NUM
can-996	92	35	ev	ev	PROPN
can-996	92	36	0.003	0.003	NUM
can-996	92	37	ev	ev	ADP
can-996	92	38	0.005ev	0.005ev	NUM
can-996	92	39	0.004ev	0.004ev	NOUN
can-996	92	40	table	table	NOUN
can-996	92	41	2	2	NUM
can-996	92	42	.	.	PUNCT
can-996	92	43	band	band	NOUN
can-996	92	44	gap	gap	NOUN
can-996	92	45	evaluation	evaluation	NOUN
can-996	92	46	using	use	VERB
can-996	92	47	dftb	dftb	NOUN
can-996	92	48	:	:	PUNCT
can-996	92	49	(	(	PUNCT
can-996	92	50	9	9	NUM
can-996	92	51	,	,	PUNCT
can-996	92	52	0	0	NUM
can-996	92	53	)	)	PUNCT
can-996	92	54	singlewalled	singlewalle	VERB
can-996	92	55	carbon	carbon	NOUN
can-996	92	56	nanotube	nanotube	NOUN
can-996	92	57	37	37	NUM
can-996	92	58	figure	figure	NOUN
can-996	92	59	5b	5b	NUM
can-996	92	60	)	)	PUNCT
can-996	92	61	.	.	PUNCT
can-996	93	1	band	band	NOUN
can-996	93	2	structure	structure	NOUN
can-996	93	3	deduced	deduce	VERB
can-996	93	4	with	with	ADP
can-996	93	5	eigen	eigen	PROPN
can-996	93	6	-	-	PUNCT
can-996	93	7	solver	solver	VERB
can-996	93	8	“	"	PUNCT
can-996	93	9	divide	divide	NOUN
can-996	93	10	&	&	CCONJ
can-996	93	11	conquer	conquer	PROPN
can-996	93	12	”	"	PUNCT
can-996	93	13	,	,	PUNCT
can-996	93	14	mixing	mix	VERB
can-996	93	15	scheme	scheme	NOUN
can-996	93	16	—	—	PUNCT
can-996	93	17	broyden	broyden	NOUN
can-996	93	18	.	.	PUNCT
can-996	94	1	figure	figure	NOUN
can-996	94	2	5c	5c	NUM
can-996	94	3	)	)	PUNCT
can-996	94	4	.	.	PUNCT
can-996	95	1	band	band	NOUN
can-996	95	2	structure	structure	NOUN
can-996	95	3	deduced	deduce	VERB
can-996	95	4	with	with	ADP
can-996	95	5	eigen	eigen	PROPN
can-996	95	6	-	-	PUNCT
can-996	95	7	solver	solver	VERB
can-996	95	8	“	"	PUNCT
can-996	95	9	divide	divide	NOUN
can-996	95	10	&	&	CCONJ
can-996	95	11	conquer	conquer	PROPN
can-996	95	12	”	"	PUNCT
can-996	95	13	,	,	PUNCT
can-996	95	14	mixing	mix	VERB
can-996	95	15	scheme	scheme	NOUN
can-996	95	16	—	—	PUNCT
can-996	95	17	diis	diis	ADJ
can-996	95	18	.	.	PUNCT
can-996	96	1	figure	figure	NOUN
can-996	96	2	5d	5d	NUM
can-996	96	3	)	)	PUNCT
can-996	96	4	.	.	PUNCT
can-996	97	1	band	band	NOUN
can-996	97	2	structure	structure	NOUN
can-996	97	3	deduced	deduce	VERB
can-996	97	4	with	with	ADP
can-996	97	5	eigen	eigen	PROPN
can-996	97	6	-	-	PUNCT
can-996	97	7	solver	solver	VERB
can-996	97	8	“	"	PUNCT
can-996	97	9	divide	divide	NOUN
can-996	97	10	&	&	CCONJ
can-996	97	11	conquer	conquer	PROPN
can-996	97	12	”	"	PUNCT
can-996	97	13	,	,	PUNCT
can-996	97	14	mixing	mix	VERB
can-996	97	15	scheme	scheme	NOUN
can-996	97	16	—	—	PUNCT
can-996	97	17	linear	linear	ADJ
can-996	97	18	.	.	PUNCT
can-996	98	1	38	38	NUM
can-996	98	2	figure	figure	NOUN
can-996	98	3	5e	5e	NUM
can-996	98	4	)	)	PUNCT
can-996	98	5	.	.	PUNCT
can-996	99	1	band	band	NOUN
can-996	99	2	structure	structure	NOUN
can-996	99	3	deduced	deduce	VERB
can-996	99	4	with	with	ADP
can-996	99	5	eigen	eigen	PROPN
can-996	99	6	-	-	PUNCT
can-996	99	7	solver	solver	VERB
can-996	99	8	“	"	PUNCT
can-996	99	9	standard	standard	NOUN
can-996	99	10	”	"	PUNCT
can-996	99	11	,	,	PUNCT
can-996	99	12	mixing	mix	VERB
can-996	99	13	scheme	scheme	NOUN
can-996	99	14	—	—	PUNCT
can-996	99	15	anderson	anderson	PROPN
can-996	99	16	.	.	PUNCT
can-996	100	1	figure	figure	PROPN
can-996	100	2	5f	5f	NOUN
can-996	100	3	)	)	PUNCT
can-996	100	4	.	.	PUNCT
can-996	101	1	band	band	NOUN
can-996	101	2	structure	structure	NOUN
can-996	101	3	deduced	deduce	VERB
can-996	101	4	with	with	ADP
can-996	101	5	eigen	eigen	PROPN
can-996	101	6	-	-	PUNCT
can-996	101	7	solver	solver	VERB
can-996	101	8	“	"	PUNCT
can-996	101	9	standard	standard	NOUN
can-996	101	10	”	"	PUNCT
can-996	101	11	,	,	PUNCT
can-996	101	12	mixing	mix	VERB
can-996	101	13	scheme	scheme	NOUN
can-996	101	14	—	—	PUNCT
can-996	101	15	broyden	broyden	NOUN
can-996	101	16	.	.	PUNCT
can-996	102	1	figure	figure	NOUN
can-996	102	2	5	5	NUM
can-996	102	3	g	g	NOUN
can-996	102	4	)	)	PUNCT
can-996	102	5	.	.	PUNCT
can-996	103	1	band	band	NOUN
can-996	103	2	structure	structure	NOUN
can-996	103	3	deduced	deduce	VERB
can-996	103	4	with	with	ADP
can-996	103	5	eigen	eigen	PROPN
can-996	103	6	-	-	PUNCT
can-996	103	7	solver	solver	VERB
can-996	103	8	‘	'	PUNCT
can-996	103	9	standard	standard	NOUN
can-996	103	10	’	'	PUNCT
can-996	103	11	,	,	PUNCT
can-996	103	12	mixing	mix	VERB
can-996	103	13	scheme	scheme	NOUN
can-996	103	14	—	—	PUNCT
can-996	103	15	diis	diis	ADJ
can-996	103	16	.	.	PUNCT
can-996	104	1	39	39	NUM
can-996	104	2	figure	figure	NOUN
can-996	104	3	5h	5h	NUM
can-996	104	4	)	)	PUNCT
can-996	104	5	.	.	PUNCT
can-996	105	1	band	band	NOUN
can-996	105	2	structure	structure	NOUN
can-996	105	3	deduced	deduce	VERB
can-996	105	4	with	with	ADP
can-996	105	5	eigen	eigen	PROPN
can-996	105	6	-	-	PUNCT
can-996	105	7	solver	solver	VERB
can-996	105	8	“	"	PUNCT
can-996	105	9	standard	standard	NOUN
can-996	105	10	”	"	PUNCT
can-996	105	11	,	,	PUNCT
can-996	105	12	mixing	mix	VERB
can-996	105	13	scheme	scheme	NOUN
can-996	105	14	—	—	PUNCT
can-996	105	15	linear	linear	ADJ
can-996	105	16	.	.	PUNCT
can-996	105	17	determined	determine	VERB
can-996	105	18	and	and	CCONJ
can-996	105	19	investigated	investigate	VERB
can-996	105	20	with	with	ADP
can-996	105	21	the	the	DET
can-996	105	22	help	help	NOUN
can-996	105	23	of	of	ADP
can-996	105	24	the	the	DET
can-996	105	25	castep	castep	NOUN
can-996	105	26	module	module	NOUN
can-996	105	27	of	of	ADP
can-996	105	28	the	the	DET
can-996	105	29	software	software	NOUN
can-996	105	30	using	use	VERB
can-996	105	31	various	various	ADJ
can-996	105	32	available	available	ADJ
can-996	105	33	functionals	functional	NOUN
can-996	105	34	and	and	CCONJ
can-996	105	35	subfunctionals	subfunctional	NOUN
can-996	105	36	(	(	PUNCT
can-996	105	37	figure	figure	NOUN
can-996	105	38	6	6	NUM
can-996	105	39	)	)	PUNCT
can-996	105	40	.	.	PUNCT
can-996	106	1	fermi	fermi	NOUN
can-996	106	2	energy	energy	NOUN
can-996	106	3	for	for	ADP
can-996	106	4	the	the	DET
can-996	106	5	spin	spin	NOUN
can-996	106	6	-	-	PUNCT
can-996	106	7	degenerate	degenerate	ADJ
can-996	106	8	system	system	NOUN
can-996	106	9	with	with	ADP
can-996	106	10	electrical	electrical	ADJ
can-996	106	11	quadrupole	quadrupole	NOUN
can-996	106	12	moment	moment	NOUN
can-996	106	13	0.0332700	0.0332700	NUM
can-996	106	14	barn	barn	NOUN
can-996	106	15	was	be	AUX
can-996	106	16	calculated	calculate	VERB
can-996	106	17	keeping	keep	VERB
can-996	106	18	23	23	NUM
can-996	106	19	basis	basis	NOUN
can-996	106	20	set	set	VERB
can-996	106	21	k	k	NOUN
can-996	106	22	-	-	PUNCT
can-996	106	23	points	point	NOUN
can-996	106	24	under	under	ADP
can-996	106	25	consideration	consideration	NOUN
can-996	106	26	.	.	PUNCT
can-996	107	1	the	the	DET
can-996	107	2	values	value	NOUN
can-996	107	3	of	of	ADP
can-996	107	4	band	band	NOUN
can-996	107	5	gap	gap	NOUN
can-996	107	6	of	of	ADP
can-996	107	7	(	(	PUNCT
can-996	107	8	9	9	NUM
can-996	107	9	,	,	PUNCT
can-996	107	10	0	0	NUM
can-996	107	11	)	)	PUNCT
can-996	107	12	swcnt	swcnt	ADP
can-996	107	13	calculated	calculate	VERB
can-996	107	14	using	use	VERB
can-996	107	15	castep	castep	NOUN
can-996	107	16	module	module	NOUN
can-996	107	17	can	can	AUX
can-996	107	18	be	be	AUX
can-996	107	19	summarized	summarize	VERB
can-996	107	20	as	as	ADP
can-996	107	21	below	below	ADV
can-996	107	22	:	:	PUNCT
can-996	107	23	table	table	NOUN
can-996	107	24	3	3	NUM
can-996	107	25	.	.	PUNCT
can-996	107	26	band	band	NOUN
can-996	107	27	gap	gap	NOUN
can-996	107	28	evaluation	evaluation	NOUN
can-996	107	29	using	use	VERB
can-996	107	30	castep	castep	NOUN
can-996	107	31	:	:	PUNCT
can-996	107	32	(	(	PUNCT
can-996	107	33	9,0	9,0	NUM
can-996	107	34	)	)	PUNCT
can-996	107	35	singlewalled	singlewalle	VERB
can-996	107	36	carbon	carbon	NOUN
can-996	107	37	natotube	natotube	NOUN
can-996	107	38	comparing	compare	VERB
can-996	107	39	these	these	DET
can-996	107	40	results	result	NOUN
can-996	107	41	with	with	ADP
can-996	107	42	the	the	DET
can-996	107	43	measurements	measurement	NOUN
can-996	107	44	made	make	VERB
can-996	107	45	by	by	ADP
can-996	107	46	leiber	leiber	PROPN
can-996	107	47	et	et	PROPN
can-996	107	48	al	al	PROPN
can-996	107	49	.	.	PUNCT
can-996	108	1	(	(	PUNCT
can-996	108	2	eg	eg	NOUN
can-996	108	3	=	=	SYM
can-996	108	4	0.080	0.080	NUM
can-996	108	5	ev	ev	NUM
can-996	108	6	)	)	PUNCT
can-996	108	7	,	,	PUNCT
can-996	108	8	it	it	PRON
can-996	108	9	can	can	AUX
can-996	108	10	be	be	AUX
can-996	108	11	seen	see	VERB
can-996	108	12	that	that	SCONJ
can-996	108	13	some	some	PRON
can-996	108	14	of	of	ADP
can-996	108	15	the	the	DET
can-996	108	16	functional	functional	ADJ
can-996	108	17	-	-	PUNCT
can-996	108	18	subfunctional	subfunctional	ADJ
can-996	108	19	combinations	combination	NOUN
can-996	108	20	in	in	ADP
can-996	108	21	the	the	DET
can-996	108	22	castep	castep	NOUN
can-996	108	23	module	module	NOUN
can-996	108	24	tend	tend	VERB
can-996	108	25	to	to	PART
can-996	108	26	overestimate	overestimate	VERB
can-996	108	27	the	the	DET
can-996	108	28	value	value	NOUN
can-996	108	29	of	of	ADP
can-996	108	30	the	the	DET
can-996	108	31	bond	bond	NOUN
can-996	108	32	gap	gap	NOUN
can-996	108	33	while	while	SCONJ
can-996	108	34	others	other	NOUN
can-996	108	35	underestimate	underestimate	VERB
can-996	108	36	the	the	DET
can-996	108	37	value	value	NOUN
can-996	108	38	.	.	PUNCT
can-996	109	1	however	however	ADV
can-996	109	2	,	,	PUNCT
can-996	109	3	the	the	DET
can-996	109	4	value	value	NOUN
can-996	109	5	of	of	ADP
can-996	109	6	the	the	DET
can-996	109	7	band	band	NOUN
can-996	109	8	gap	gap	NOUN
can-996	109	9	obtained	obtain	VERB
can-996	109	10	with	with	ADP
can-996	109	11	gga	gga	PROPN
can-996	109	12	functional	functional	ADJ
can-996	109	13	and	and	CCONJ
can-996	109	14	rpbe	rpbe	PROPN
can-996	109	15	subfunctional	subfunctional	PROPN
can-996	109	16	is	be	AUX
can-996	109	17	very	very	ADV
can-996	109	18	close	close	ADJ
can-996	109	19	to	to	ADP
can-996	109	20	the	the	DET
can-996	109	21	experimentally	experimentally	ADV
can-996	109	22	observed	observe	VERB
can-996	109	23	value	value	NOUN
can-996	109	24	.	.	PUNCT
can-996	110	1	hence	hence	ADV
can-996	110	2	,	,	PUNCT
can-996	110	3	it	it	PRON
can-996	110	4	can	can	AUX
can-996	110	5	be	be	AUX
can-996	110	6	concluded	conclude	VERB
can-996	110	7	that	that	SCONJ
can-996	110	8	gga	gga	NOUN
can-996	110	9	-	-	PUNCT
can-996	110	10	rpbe	rpbe	PROPN
can-996	110	11	exchange	exchange	NOUN
can-996	110	12	correlation	correlation	NOUN
can-996	110	13	approximation	approximation	NOUN
can-996	110	14	is	be	AUX
can-996	110	15	the	the	DET
can-996	110	16	most	most	ADV
can-996	110	17	effective	effective	ADJ
can-996	110	18	theoretical	theoretical	ADJ
can-996	110	19	tool	tool	NOUN
can-996	110	20	for	for	ADP
can-996	110	21	predicting	predict	VERB
can-996	110	22	band	band	NOUN
can-996	110	23	gaps	gap	NOUN
can-996	110	24	in	in	ADP
can-996	110	25	swcnts	swcnt	NOUN
can-996	110	26	.	.	PUNCT
can-996	111	1	as	as	ADP
can-996	111	2	(	(	PUNCT
can-996	111	3	3	3	NUM
can-996	111	4	m	m	PROPN
can-996	111	5	,	,	PUNCT
can-996	111	6	0	0	X
can-996	111	7	)	)	PUNCT
can-996	111	8	swcnts	swcnt	NOUN
can-996	111	9	are	be	AUX
can-996	111	10	supposed	suppose	VERB
can-996	111	11	to	to	PART
can-996	111	12	be	be	AUX
can-996	111	13	of	of	ADP
can-996	111	14	metallic	metallic	ADJ
can-996	111	15	nature	nature	NOUN
can-996	111	16	,	,	PUNCT
can-996	111	17	the	the	DET
can-996	111	18	finite	finite	ADJ
can-996	111	19	band	band	NOUN
can-996	111	20	gap	gap	NOUN
can-996	111	21	determined	determine	VERB
can-996	111	22	theoband	theoband	NOUN
can-996	111	23	structure	structure	NOUN
can-996	111	24	and	and	CCONJ
can-996	111	25	density	density	NOUN
can-996	111	26	of	of	ADP
can-996	111	27	states	state	NOUN
can-996	111	28	of	of	ADP
can-996	111	29	(	(	PUNCT
can-996	111	30	9,0	9,0	NUM
can-996	111	31	)	)	PUNCT
can-996	111	32	swcnt	swcnt	ADP
can-996	111	33	calculated	calculate	VERB
can-996	111	34	using	use	VERB
can-996	111	35	castep	castep	NOUN
can-996	111	36	module	module	NOUN
can-996	111	37	figure	figure	NOUN
can-996	111	38	6a	6a	NOUN
can-996	111	39	)	)	PUNCT
can-996	111	40	.	.	PUNCT
can-996	112	1	band	band	NOUN
can-996	112	2	structure	structure	NOUN
can-996	112	3	deduced	deduce	VERB
can-996	112	4	with	with	ADP
can-996	112	5	functional—“lda	functional—“lda	X
can-996	112	6	”	"	PUNCT
can-996	112	7	and	and	CCONJ
can-996	112	8	subfunctional—“ca	subfunctional—“ca	PROPN
can-996	112	9	-	-	PUNCT
can-996	112	10	pz	pz	NOUN
can-996	112	11	”	"	PUNCT
can-996	112	12	.	.	PUNCT
can-996	113	1	lda	lda	PROPN
can-996	113	2	gga	gga	PROPN
can-996	113	3	ca	can	AUX
can-996	113	4	-	-	PUNCT
can-996	113	5	pz	pz	PROPN
can-996	113	6	rpbe	rpbe	PROPN
can-996	113	7	pbesol	pbesol	PROPN
can-996	113	8	wc	wc	PROPN
can-996	113	9	pw91	pw91	PROPN
can-996	113	10	0.190	0.190	NUM
can-996	113	11	ev	ev	ADP
can-996	113	12	0.097	0.097	NUM
can-996	113	13	ev	ev	ADP
can-996	113	14	0.161	0.161	NUM
can-996	113	15	ev	ev	ADP
can-996	113	16	0.063	0.063	NUM
can-996	113	17	ev	ev	ADP
can-996	113	18	0.003	0.003	NUM
can-996	113	19	ev	ev	PART
can-996	113	20	40	40	NUM
can-996	113	21	figure	figure	NOUN
can-996	113	22	6b	6b	NOUN
can-996	113	23	)	)	PUNCT
can-996	113	24	.	.	PUNCT
can-996	114	1	band	band	NOUN
can-996	114	2	structure	structure	NOUN
can-996	114	3	deduced	deduce	VERB
can-996	114	4	with	with	ADP
can-996	114	5	functional—“gga	functional—“gga	NUM
can-996	114	6	”	"	PUNCT
can-996	114	7	and	and	CCONJ
can-996	114	8	subfunctional—“rpbe	subfunctional—“rpbe	PROPN
can-996	114	9	”	"	PUNCT
can-996	114	10	.	.	PUNCT
can-996	115	1	figure	figure	NOUN
can-996	115	2	6c	6c	PROPN
can-996	115	3	)	)	PUNCT
can-996	115	4	.	.	PUNCT
can-996	116	1	band	band	NOUN
can-996	116	2	structure	structure	NOUN
can-996	116	3	deduced	deduce	VERB
can-996	116	4	with	with	ADP
can-996	116	5	functional—“gga	functional—“gga	NUM
can-996	116	6	”	"	PUNCT
can-996	116	7	and	and	CCONJ
can-996	116	8	subfunctional—“pbesol	subfunctional—“pbesol	NOUN
can-996	116	9	”	"	PUNCT
can-996	116	10	.	.	PUNCT
can-996	116	11	figure	figure	NOUN
can-996	116	12	6d	6d	NUM
can-996	116	13	)	)	PUNCT
can-996	116	14	.	.	PUNCT
can-996	117	1	band	band	NOUN
can-996	117	2	structure	structure	NOUN
can-996	117	3	deduced	deduce	VERB
can-996	117	4	with	with	ADP
can-996	117	5	functional—“gga	functional—“gga	ADJ
can-996	117	6	”	"	PUNCT
can-996	117	7	and	and	CCONJ
can-996	117	8	subfunctional—“wc	subfunctional—“wc	NOUN
can-996	117	9	”	"	PUNCT
can-996	117	10	.	.	PUNCT
can-996	118	1	41	41	NUM
can-996	118	2	figure	figure	NOUN
can-996	118	3	6e	6e	NUM
can-996	118	4	)	)	PUNCT
can-996	118	5	.	.	PUNCT
can-996	119	1	band	band	NOUN
can-996	119	2	structure	structure	NOUN
can-996	119	3	deduced	deduce	VERB
can-996	119	4	with	with	ADP
can-996	119	5	functional—“gga	functional—“gga	ADJ
can-996	119	6	”	"	PUNCT
can-996	119	7	and	and	CCONJ
can-996	119	8	subfunctional—“pw91	subfunctional—“pw91	NOUN
can-996	119	9	”	"	PUNCT
can-996	119	10	.	.	PUNCT
can-996	120	1	retically	retically	ADV
can-996	120	2	(	(	PUNCT
can-996	120	3	as	as	ADV
can-996	120	4	well	well	ADV
can-996	120	5	as	as	ADP
can-996	120	6	experimentally	experimentally	ADV
can-996	120	7	by	by	ADP
can-996	120	8	leiber	leiber	PROPN
can-996	120	9	et	et	PROPN
can-996	120	10	al	al	PROPN
can-996	120	11	.	.	PROPN
can-996	120	12	)	)	PUNCT
can-996	120	13	is	be	AUX
can-996	120	14	somewhat	somewhat	ADV
can-996	120	15	unusual	unusual	ADJ
can-996	120	16	.	.	PUNCT
can-996	121	1	this	this	PRON
can-996	121	2	can	can	AUX
can-996	121	3	however	however	ADV
can-996	121	4	be	be	AUX
can-996	121	5	explained	explain	VERB
can-996	121	6	on	on	ADP
can-996	121	7	the	the	DET
can-996	121	8	basis	basis	NOUN
can-996	121	9	of	of	ADP
can-996	121	10	σ*-π	σ*-π	NOUN
can-996	121	11	*	*	SYM
can-996	121	12	hybridization	hybridization	NOUN
can-996	121	13	effects	effect	NOUN
can-996	121	14	caused	cause	VERB
can-996	121	15	by	by	ADP
can-996	121	16	the	the	DET
can-996	121	17	curvature	curvature	NOUN
can-996	121	18	of	of	ADP
can-996	121	19	small	small	ADJ
can-996	121	20	-	-	PUNCT
can-996	121	21	diameter	diameter	NOUN
can-996	121	22	cnts	cnt	NOUN
can-996	121	23	.	.	PUNCT
can-996	122	1	in	in	ADP
can-996	122	2	these	these	DET
can-996	122	3	small	small	ADJ
can-996	122	4	cnts	cnt	NOUN
can-996	122	5	,	,	PUNCT
can-996	122	6	the	the	DET
can-996	122	7	π	π	PROPN
can-996	122	8	*	*	PROPN
can-996	122	9	and	and	CCONJ
can-996	122	10	σ	σ	PROPN
can-996	122	11	*	*	PROPN
can-996	122	12	states	state	NOUN
can-996	122	13	mix	mix	VERB
can-996	122	14	and	and	CCONJ
can-996	122	15	repel	repel	VERB
can-996	122	16	each	each	DET
can-996	122	17	other	other	ADJ
can-996	122	18	,	,	PUNCT
can-996	122	19	leading	lead	VERB
can-996	122	20	to	to	ADP
can-996	122	21	lower	low	ADJ
can-996	122	22	pure	pure	ADJ
can-996	122	23	π	π	PROPN
can-996	122	24	*	*	NOUN
can-996	122	25	states	state	NOUN
can-996	122	26	.	.	PUNCT
can-996	123	1	4.3	4.3	NUM
can-996	123	2	optical	optical	ADJ
can-996	123	3	properties	property	NOUN
can-996	123	4	pseudo	pseudo	NOUN
can-996	123	5	atomic	atomic	ADJ
can-996	123	6	calculations	calculation	NOUN
can-996	123	7	performed	perform	VERB
can-996	123	8	on	on	ADP
can-996	123	9	c	c	PROPN
can-996	123	10	(	(	PUNCT
can-996	123	11	2s2	2s2	NUM
can-996	123	12	2p2	2p2	NUM
can-996	123	13	)	)	PUNCT
can-996	123	14	converged	converge	VERB
can-996	123	15	in	in	ADP
can-996	123	16	17	17	NUM
can-996	123	17	iterations	iteration	NOUN
can-996	123	18	to	to	ADP
can-996	123	19	a	a	DET
can-996	123	20	total	total	ADJ
can-996	123	21	energy	energy	NOUN
can-996	123	22	of	of	ADP
can-996	123	23	–	–	PUNCT
can-996	123	24	145.6516	145.6516	NUM
can-996	123	25	ev	ev	PROPN
can-996	123	26	.	.	PROPN
can-996	123	27	pulay	pulay	PROPN
can-996	123	28	density	density	NOUN
can-996	123	29	mixing	mix	VERB
can-996	123	30	treatment	treatment	NOUN
can-996	123	31	with	with	ADP
can-996	123	32	gaussian	gaussian	ADJ
can-996	123	33	smearing	smearing	NOUN
can-996	123	34	was	be	AUX
can-996	123	35	used	use	VERB
can-996	123	36	with	with	ADP
can-996	123	37	finite	finite	ADJ
can-996	123	38	basis	basis	NOUN
can-996	123	39	set	set	NOUN
can-996	123	40	correction	correction	NOUN
can-996	123	41	.	.	PUNCT
can-996	124	1	partial	partial	ADJ
can-996	124	2	and	and	CCONJ
can-996	124	3	full	full	ADJ
can-996	124	4	phonon	phonon	NOUN
can-996	124	5	density	density	NOUN
can-996	124	6	of	of	ADP
can-996	124	7	states	state	NOUN
can-996	124	8	and	and	CCONJ
can-996	124	9	phonon	phonon	NOUN
can-996	124	10	dispersion	dispersion	NOUN
can-996	124	11	curves	curve	NOUN
can-996	124	12	were	be	AUX
can-996	124	13	determined	determine	VERB
can-996	124	14	using	use	VERB
can-996	124	15	linear	linear	ADJ
can-996	124	16	response	response	NOUN
can-996	124	17	phonon	phonon	NOUN
can-996	124	18	calculation	calculation	NOUN
can-996	124	19	(	(	PUNCT
can-996	124	20	figure	figure	NOUN
can-996	124	21	7	7	NUM
can-996	124	22	)	)	PUNCT
can-996	124	23	.	.	PUNCT
can-996	125	1	figure	figure	VERB
can-996	125	2	7	7	NUM
can-996	125	3	.	.	PUNCT
can-996	125	4	phonon	phonon	NOUN
can-996	125	5	dispersion	dispersion	NOUN
can-996	125	6	w.r.t	w.r.t	VERB
can-996	125	7	.	.	PUNCT
can-996	126	1	a	a	DET
can-996	126	2	)	)	PUNCT
can-996	126	3	partial	partial	ADJ
can-996	126	4	phonon	phonon	NOUN
can-996	126	5	density	density	NOUN
can-996	126	6	of	of	ADP
can-996	126	7	states	states	PROPN
can-996	126	8	b	b	X
can-996	126	9	)	)	PUNCT
can-996	126	10	full	full	ADJ
can-996	126	11	phonon	phonon	NOUN
can-996	126	12	density	density	NOUN
can-996	126	13	of	of	ADP
can-996	126	14	states	state	NOUN
can-996	126	15	.	.	PUNCT
can-996	127	1	42	42	NUM
can-996	127	2	group	group	NOUN
can-996	127	3	theory	theory	NOUN
can-996	127	4	analysis	analysis	NOUN
can-996	127	5	of	of	ADP
can-996	127	6	eigenvectors	eigenvector	NOUN
can-996	127	7	reveals	reveal	VERB
can-996	127	8	that	that	SCONJ
can-996	127	9	the	the	DET
can-996	127	10	simulated	simulate	VERB
can-996	127	11	structure	structure	NOUN
can-996	127	12	displays	display	NOUN
can-996	127	13	point	point	VERB
can-996	127	14	group	group	NOUN
can-996	127	15	27	27	NUM
can-996	127	16	:	:	PUNCT
can-996	127	17	d6h	d6h	PROPN
can-996	127	18	,	,	PUNCT
can-996	127	19	6	6	NUM
can-996	127	20	/	/	SYM
can-996	127	21	mmm	mmm	PROPN
can-996	127	22	,	,	PUNCT
can-996	127	23	6	6	NUM
can-996	127	24	/	/	SYM
can-996	127	25	m	m	VERB
can-996	127	26	2	2	NUM
can-996	127	27	/	/	SYM
can-996	127	28	m	m	PROPN
can-996	127	29	2	2	NUM
can-996	127	30	/	/	SYM
can-996	127	31	m	m	NOUN
can-996	127	32	symmetries	symmetry	NOUN
can-996	127	33	and	and	CCONJ
can-996	127	34	allows	allow	VERB
can-996	127	35	scope	scope	NOUN
can-996	127	36	for	for	ADP
can-996	127	37	24	24	NUM
can-996	127	38	symmetry	symmetry	NOUN
can-996	127	39	operations	operation	NOUN
can-996	127	40	.	.	PUNCT
can-996	128	1	frequency	frequency	NOUN
can-996	128	2	calculation	calculation	NOUN
can-996	128	3	at	at	ADP
can-996	128	4	23	23	NUM
can-996	128	5	wavevectors	wavevector	NOUN
can-996	128	6	was	be	AUX
can-996	128	7	performed	perform	VERB
can-996	128	8	using	use	VERB
can-996	128	9	gonze	gonze	PROPN
can-996	128	10	variational	variational	ADJ
can-996	128	11	method	method	NOUN
can-996	128	12	with	with	ADP
can-996	128	13	tpa	tpa	NOUN
can-996	128	14	preconditioning	precondition	VERB
can-996	128	15	scheme	scheme	NOUN
can-996	128	16	.	.	PUNCT
can-996	129	1	the	the	DET
can-996	129	2	optimized	optimize	VERB
can-996	129	3	structure	structure	NOUN
can-996	129	4	was	be	AUX
can-996	129	5	found	find	VERB
can-996	129	6	to	to	PART
can-996	129	7	belong	belong	VERB
can-996	129	8	to	to	ADP
can-996	129	9	the	the	DET
can-996	129	10	point	point	NOUN
can-996	129	11	group	group	NOUN
can-996	129	12	27	27	NUM
can-996	129	13	:	:	PUNCT
can-996	129	14	d6h	d6h	PROPN
can-996	129	15	,	,	PUNCT
can-996	129	16	6	6	NUM
can-996	129	17	/	/	SYM
can-996	129	18	mmm	mmm	PROPN
can-996	129	19	,	,	PUNCT
can-996	129	20	6	6	NUM
can-996	129	21	/	/	SYM
can-996	129	22	m	m	VERB
can-996	129	23	2	2	NUM
can-996	129	24	/	/	SYM
can-996	129	25	m	m	PROPN
can-996	129	26	2/	2/	NUM
can-996	129	27	m.	m.	NOUN
can-996	129	28	with	with	ADP
can-996	129	29	24	24	NUM
can-996	129	30	symmetry	symmetry	NOUN
can-996	129	31	operations	operation	NOUN
can-996	129	32	.	.	PUNCT
can-996	130	1	various	various	ADJ
can-996	130	2	optical	optical	ADJ
can-996	130	3	properties	property	NOUN
can-996	130	4	of	of	ADP
can-996	130	5	the	the	DET
can-996	130	6	optimized	optimize	VERB
can-996	130	7	geometry	geometry	NOUN
can-996	130	8	were	be	AUX
can-996	130	9	investigated	investigate	VERB
can-996	130	10	using	use	VERB
can-996	130	11	6	6	NUM
can-996	130	12	k	k	NOUN
can-996	130	13	-	-	PUNCT
can-996	130	14	point	point	NOUN
can-996	130	15	bz	bz	PROPN
can-996	130	16	sampling	sample	VERB
can-996	130	17	over	over	ADP
can-996	130	18	84	84	NUM
can-996	130	19	bands	band	NOUN
can-996	130	20	(	(	PUNCT
can-996	130	21	figure	figure	NOUN
can-996	130	22	8)	8)	NUM
can-996	130	23	.	.	PUNCT
can-996	130	24	figure	figure	NOUN
can-996	130	25	8	8	NUM
can-996	130	26	.	.	PUNCT
can-996	131	1	(	(	PUNCT
can-996	131	2	9	9	NUM
can-996	131	3	,	,	PUNCT
can-996	131	4	0	0	NUM
can-996	131	5	)	)	PUNCT
can-996	131	6	swcnt	swcnt	ADP
can-996	131	7	:	:	PUNCT
can-996	131	8	optical	optical	ADJ
can-996	131	9	properties	property	NOUN
can-996	131	10	a	a	PRON
can-996	131	11	)	)	PUNCT
can-996	131	12	absorption	absorption	NOUN
can-996	131	13	b	b	NOUN
can-996	131	14	)	)	PUNCT
can-996	131	15	real	real	ADJ
can-996	131	16	&	&	CCONJ
can-996	131	17	imaginary	imaginary	ADJ
can-996	131	18	part	part	NOUN
can-996	131	19	of	of	ADP
can-996	131	20	photoconductivity	photoconductivity	NOUN
can-996	131	21	c	c	NOUN
can-996	131	22	)	)	PUNCT
can-996	131	23	real	real	ADJ
can-996	131	24	&	&	CCONJ
can-996	131	25	imaginary	imaginary	ADJ
can-996	131	26	part	part	NOUN
can-996	131	27	of	of	ADP
can-996	131	28	dielectric	dielectric	ADJ
can-996	131	29	function	function	NOUN
can-996	131	30	d	d	NOUN
can-996	131	31	)	)	PUNCT
can-996	131	32	loss	loss	NOUN
can-996	131	33	function	function	NOUN
can-996	131	34	.	.	PUNCT
can-996	132	1	from	from	ADP
can-996	132	2	the	the	DET
can-996	132	3	above	above	ADJ
can-996	132	4	curves	curve	NOUN
can-996	132	5	,	,	PUNCT
can-996	132	6	the	the	DET
can-996	132	7	refractive	refractive	ADJ
can-996	132	8	index	index	NOUN
can-996	132	9	n	n	NOUN
can-996	132	10	and	and	CCONJ
can-996	132	11	the	the	DET
can-996	132	12	extinction	extinction	NOUN
can-996	132	13	coefficient	coefficient	NOUN
can-996	132	14	k	k	PROPN
can-996	132	15	can	can	AUX
can-996	132	16	be	be	AUX
can-996	132	17	easily	easily	ADV
can-996	132	18	calculated	calculate	VERB
can-996	132	19	for	for	ADP
can-996	132	20	any	any	DET
can-996	132	21	frequency	frequency	NOUN
can-996	132	22	as	as	ADP
can-996	132	23	from	from	ADP
can-996	132	24	the	the	DET
can-996	132	25	maxwell	maxwell	PROPN
can-996	132	26	’s	’s	PART
can-996	132	27	relation	relation	NOUN
can-996	132	28	:	:	PUNCT
can-996	133	1	n*=	n*=	PROPN
can-996	133	2	ɛ	ɛ	PROPN
can-996	133	3	½	½	NOUN
can-996	133	4	here	here	ADV
can-996	133	5	n	n	AUX
can-996	133	6	*	*	PROPN
can-996	133	7	is	be	AUX
can-996	133	8	a	a	DET
can-996	133	9	complex	complex	ADJ
can-996	133	10	number	number	NOUN
can-996	133	11	.	.	PUNCT
can-996	134	1	its	its	PRON
can-996	134	2	real	real	ADJ
can-996	134	3	part	part	NOUN
can-996	134	4	gives	give	VERB
can-996	134	5	the	the	DET
can-996	134	6	refractive	refractive	ADJ
can-996	134	7	index	index	NOUN
can-996	134	8	n	n	NOUN
can-996	134	9	and	and	CCONJ
can-996	134	10	the	the	DET
can-996	134	11	imaginary	imaginary	ADJ
can-996	134	12	part	part	NOUN
can-996	134	13	gives	give	VERB
can-996	134	14	the	the	DET
can-996	134	15	extinction	extinction	NOUN
can-996	134	16	coefficient	coefficient	NOUN
can-996	134	17	k.	k.	PROPN
can-996	134	18	i.e.	i.e.	X
can-996	134	19	refractive	refractive	ADJ
can-996	134	20	index	index	NOUN
can-996	134	21	n	n	NOUN
can-996	134	22	=	=	SYM
can-996	134	23	re	re	X
can-996	134	24	(	(	PUNCT
can-996	134	25	n	n	X
can-996	134	26	*	*	NUM
can-996	134	27	)	)	PUNCT
can-996	134	28	&	&	CCONJ
can-996	134	29	extinction	extinction	NOUN
can-996	134	30	coefficient	coefficient	NOUN
can-996	135	1	k	k	PROPN
can-996	136	1	=	=	PUNCT
can-996	137	1	i	i	PRON
can-996	137	2	m	m	VERB
can-996	137	3	(	(	PUNCT
can-996	137	4	n	n	X
can-996	137	5	*	*	PUNCT
can-996	137	6	)	)	PUNCT
can-996	137	7	further	far	ADV
can-996	137	8	,	,	PUNCT
can-996	137	9	the	the	DET
can-996	137	10	absorption	absorption	NOUN
can-996	137	11	coefficient	coefficient	NOUN
can-996	137	12	α	α	NOUN
can-996	137	13	and	and	CCONJ
can-996	137	14	reflection	reflection	NOUN
can-996	137	15	coefficient	coefficient	NOUN
can-996	137	16	r	r	NOUN
can-996	137	17	for	for	ADP
can-996	137	18	normally	normally	ADV
can-996	137	19	incident	incident	NOUN
can-996	137	20	radiation	radiation	NOUN
can-996	137	21	of	of	ADP
can-996	137	22	any	any	DET
can-996	137	23	frequency	frequency	NOUN
can-996	137	24	may	may	AUX
can-996	137	25	also	also	ADV
can-996	137	26	be	be	AUX
can-996	137	27	calculated	calculate	VERB
can-996	137	28	as	as	ADP
can-996	137	29	:	:	PUNCT
can-996	137	30	α	α	NOUN
can-996	137	31	=	=	SYM
can-996	137	32	2ωκ	2ωκ	NOUN
can-996	137	33	/	/	SYM
can-996	137	34	c	c	NOUN
can-996	137	35	r	r	NOUN
can-996	137	36	=	=	NOUN
can-996	137	37	|	|	NOUN
can-996	137	38	(	(	PUNCT
can-996	137	39	n	n	NOUN
can-996	137	40	*	*	PUNCT
can-996	138	1	−	−	PROPN
can-996	138	2	1)/	1)/	PROPN
can-996	138	3	(	(	PUNCT
can-996	138	4	n	n	X
can-996	138	5	*	*	PUNCT
can-996	138	6	+	+	NUM
can-996	138	7	1)|	1)|	NUM
can-996	138	8	2	2	NUM
can-996	138	9	where	where	SCONJ
can-996	138	10	c	c	NOUN
can-996	138	11	is	be	AUX
can-996	138	12	the	the	DET
can-996	138	13	velocity	velocity	NOUN
can-996	138	14	of	of	ADP
can-996	138	15	light	light	NOUN
can-996	138	16	.	.	PUNCT
can-996	139	1	it	it	PRON
can-996	139	2	is	be	AUX
can-996	139	3	clearly	clearly	ADV
can-996	139	4	evident	evident	ADJ
can-996	139	5	from	from	ADP
can-996	139	6	the	the	DET
can-996	139	7	definition	definition	NOUN
can-996	139	8	that	that	SCONJ
can-996	139	9	the	the	DET
can-996	139	10	reflectivity	reflectivity	NOUN
can-996	139	11	is	be	AUX
can-996	139	12	always	always	ADV
can-996	139	13	positive	positive	ADJ
can-996	139	14	in	in	ADP
can-996	139	15	the	the	DET
can-996	139	16	scheduled	schedule	VERB
can-996	139	17	range	range	NOUN
can-996	139	18	of	of	ADP
can-996	139	19	the	the	DET
can-996	139	20	frequency	frequency	NOUN
can-996	139	21	and	and	CCONJ
can-996	139	22	is	be	AUX
can-996	139	23	dimensionless	dimensionless	NOUN
can-996	139	24	.	.	PUNCT
can-996	140	1	r	r	NOUN
can-996	140	2	is	be	AUX
can-996	140	3	sometimes	sometimes	ADV
can-996	140	4	regarded	regard	VERB
can-996	140	5	as	as	ADP
can-996	140	6	the	the	DET
can-996	140	7	index	index	NOUN
can-996	140	8	of	of	ADP
can-996	140	9	refraction	refraction	NOUN
can-996	140	10	as	as	ADP
can-996	140	11	a	a	DET
can-996	140	12	function	function	NOUN
can-996	140	13	of	of	ADP
can-996	140	14	the	the	DET
can-996	140	15	wavelength	wavelength	NOUN
can-996	140	16	of	of	ADP
can-996	140	17	light	light	NOUN
can-996	140	18	used	use	VERB
can-996	140	19	.	.	PUNCT
can-996	141	1	43	43	NUM
can-996	141	2	the	the	DET
can-996	141	3	conductivity	conductivity	NOUN
can-996	141	4	σ	σ	PROPN
can-996	141	5	(	(	PUNCT
can-996	141	6	ω	ω	NOUN
can-996	141	7	)	)	PUNCT
can-996	141	8	is	be	AUX
can-996	141	9	related	relate	VERB
can-996	141	10	to	to	ADP
can-996	141	11	the	the	DET
can-996	141	12	dielectric	dielectric	ADJ
can-996	141	13	constant	constant	ADJ
can-996	141	14	via	via	ADP
can-996	141	15	the	the	DET
can-996	141	16	relation	relation	NOUN
can-996	141	17	σ	σ	PROPN
can-996	141	18	(	(	PUNCT
can-996	141	19	ω	ω	NOUN
can-996	141	20	)	)	PUNCT
can-996	141	21	=	=	SYM
can-996	141	22	σ1	σ1	NOUN
can-996	141	23	+	+	CCONJ
can-996	141	24	iσ2	iσ2	NOUN
can-996	141	25	=	=	SYM
can-996	141	26	−iω	−iω	NOUN
can-996	141	27	4π	4π	NUM
can-996	141	28	(	(	PUNCT
can-996	141	29	ε	ε	PROPN
can-996	141	30	−	−	PROPN
can-996	141	31	1	1	NUM
can-996	141	32	)	)	PUNCT
can-996	141	33	the	the	DET
can-996	141	34	loss	loss	NOUN
can-996	141	35	function	function	NOUN
can-996	141	36	,	,	PUNCT
can-996	141	37	which	which	PRON
can-996	141	38	is	be	AUX
can-996	141	39	a	a	DET
can-996	141	40	direct	direct	ADJ
can-996	141	41	measure	measure	NOUN
can-996	141	42	of	of	ADP
can-996	141	43	the	the	DET
can-996	141	44	collective	collective	ADJ
can-996	141	45	excitations	excitation	NOUN
can-996	141	46	of	of	ADP
can-996	141	47	the	the	DET
can-996	141	48	systems	system	NOUN
can-996	141	49	may	may	AUX
can-996	141	50	be	be	AUX
can-996	141	51	calculated	calculate	VERB
can-996	141	52	as	as	ADP
can-996	141	53	im[−1	im[−1	PROPN
can-996	141	54	/	/	SYM
can-996	141	55	ε	ε	PROPN
can-996	141	56	]	]	PUNCT
can-996	141	57	.	.	PUNCT
can-996	142	1	some	some	DET
can-996	142	2	straightforward	straightforward	ADJ
can-996	142	3	algebra	algebra	NOUN
can-996	142	4	may	may	AUX
can-996	142	5	easily	easily	ADV
can-996	142	6	reveal	reveal	VERB
can-996	142	7	that	that	SCONJ
can-996	142	8	im[−1	im[−1	PROPN
can-996	142	9	/	/	SYM
can-996	142	10	ε	ε	PROPN
can-996	142	11	)	)	PUNCT
can-996	142	12	]	]	PUNCT
can-996	143	1	=	=	SYM
can-996	143	2	ε2	ε2	PROPN
can-996	143	3	/	/	PUNCT
can-996	143	4	ε1	ε1	PROPN
can-996	143	5	2	2	NUM
can-996	143	6	+	+	CCONJ
can-996	143	7	ε2	ε2	ADJ
can-996	143	8	2	2	NUM
can-996	143	9	at	at	ADP
can-996	143	10	the	the	DET
can-996	143	11	plasma	plasma	NOUN
can-996	143	12	frequency	frequency	NOUN
can-996	143	13	,	,	PUNCT
can-996	143	14	the	the	DET
can-996	143	15	above	above	ADJ
can-996	143	16	expression	expression	NOUN
can-996	143	17	attains	attain	VERB
can-996	143	18	the	the	DET
can-996	143	19	higher	high	ADJ
can-996	143	20	value	value	NOUN
can-996	143	21	when	when	SCONJ
can-996	143	22	ε1	ε1	PROPN
can-996	143	23	→	→	SYM
can-996	143	24	0	0	NUM
can-996	143	25	and	and	CCONJ
can-996	143	26	ε2	ε2	VERB
can-996	143	27	<	<	X
can-996	143	28	1	1	NUM
can-996	143	29	.	.	X
can-996	143	30	4.4	4.4	NUM
can-996	143	31	thermodynamic	thermodynamic	ADJ
can-996	143	32	properties	property	NOUN
can-996	143	33	various	various	ADJ
can-996	143	34	thermodynamic	thermodynamic	ADJ
can-996	143	35	properties	property	NOUN
can-996	143	36	calculated	calculate	VERB
can-996	143	37	using	use	VERB
can-996	143	38	first	first	ADJ
can-996	143	39	principles	principle	NOUN
can-996	143	40	method	method	VERB
can-996	143	41	through	through	ADP
can-996	143	42	dftb	dftb	ADJ
can-996	143	43	and	and	CCONJ
can-996	143	44	castep	castep	NOUN
can-996	143	45	module	module	NOUN
can-996	143	46	of	of	ADP
can-996	143	47	the	the	DET
can-996	143	48	software	software	NOUN
can-996	143	49	have	have	AUX
can-996	143	50	already	already	ADV
can-996	143	51	been	be	AUX
can-996	143	52	discussed	discuss	VERB
can-996	143	53	in	in	ADP
can-996	143	54	table	table	NOUN
can-996	143	55	1	1	NUM
can-996	143	56	.	.	PUNCT
can-996	144	1	also	also	ADV
can-996	144	2	,	,	PUNCT
can-996	144	3	the	the	DET
can-996	144	4	variation	variation	NOUN
can-996	144	5	of	of	ADP
can-996	144	6	debye	debye	ADJ
can-996	144	7	temperature	temperature	NOUN
can-996	144	8	with	with	ADP
can-996	144	9	respect	respect	NOUN
can-996	144	10	to	to	ADP
can-996	144	11	the	the	DET
can-996	144	12	ambient	ambient	ADJ
can-996	144	13	temperature	temperature	NOUN
can-996	144	14	was	be	AUX
can-996	144	15	determined	determine	VERB
can-996	144	16	(	(	PUNCT
can-996	144	17	figure	figure	NOUN
can-996	144	18	9a	9a	NOUN
can-996	144	19	)	)	PUNCT
can-996	144	20	for	for	ADP
can-996	144	21	the	the	DET
can-996	144	22	simulated	simulated	ADJ
can-996	144	23	super	super	ADJ
can-996	144	24	-	-	ADJ
can-996	144	25	cell	cell	ADJ
can-996	144	26	structure	structure	NOUN
can-996	144	27	(	(	PUNCT
can-996	144	28	figure	figure	NOUN
can-996	144	29	9b	9b	NUM
can-996	144	30	)	)	PUNCT
can-996	144	31	.	.	PUNCT
can-996	145	1	figure	figure	VERB
can-996	145	2	9	9	NUM
can-996	145	3	.	.	PUNCT
can-996	146	1	a	a	X
can-996	146	2	)	)	PUNCT
can-996	146	3	.	.	PUNCT
can-996	147	1	debye	debye	ADJ
can-996	147	2	temperature	temperature	NOUN
can-996	147	3	vs	vs	ADP
can-996	147	4	ambient	ambient	ADJ
can-996	147	5	temperature	temperature	NOUN
can-996	147	6	b	b	NOUN
can-996	147	7	)	)	PUNCT
can-996	147	8	supercell	supercell	NOUN
can-996	147	9	approach	approach	NOUN
can-996	147	10	.	.	PUNCT
can-996	148	1	it	it	PRON
can-996	148	2	can	can	AUX
can-996	148	3	be	be	AUX
can-996	148	4	seen	see	VERB
can-996	148	5	that	that	SCONJ
can-996	148	6	the	the	DET
can-996	148	7	debye	debye	ADJ
can-996	148	8	temperature	temperature	NOUN
can-996	148	9	shows	show	VERB
can-996	148	10	striking	strike	VERB
can-996	148	11	variations	variation	NOUN
can-996	148	12	at	at	ADP
can-996	148	13	extremely	extremely	ADV
can-996	148	14	low	low	ADJ
can-996	148	15	temperatures	temperature	NOUN
can-996	148	16	.	.	PUNCT
can-996	149	1	however	however	ADV
can-996	149	2	,	,	PUNCT
can-996	149	3	the	the	DET
can-996	149	4	general	general	ADJ
can-996	149	5	formula	formula	NOUN
can-996	149	6	for	for	ADP
can-996	149	7	the	the	DET
can-996	149	8	debye	debye	ADJ
can-996	149	9	temperature	temperature	NOUN
can-996	149	10	derived	derive	VERB
can-996	149	11	from	from	ADP
can-996	149	12	fundamental	fundamental	ADJ
can-996	149	13	quantum	quantum	NOUN
can-996	149	14	and	and	CCONJ
can-996	149	15	thermodynamic	thermodynamic	ADJ
can-996	149	16	assumptions	assumption	NOUN
can-996	149	17	has	have	AUX
can-996	149	18	been	be	AUX
can-996	149	19	very	very	ADV
can-996	149	20	well	well	ADV
can-996	149	21	known	known	ADJ
can-996	149	22	as	as	ADP
can-996	149	23	:	:	PUNCT
can-996	149	24	td	td	NOUN
can-996	149	25	=	=	PUNCT
can-996	149	26	ћωd/2π	ћωd/2π	PROPN
can-996	149	27	kb	kb	PROPN
can-996	149	28	where	where	SCONJ
can-996	149	29	ωd	ωd	PRON
can-996	149	30	is	be	AUX
can-996	149	31	the	the	DET
can-996	149	32	debye	debye	ADJ
can-996	149	33	frequency	frequency	NOUN
can-996	149	34	and	and	CCONJ
can-996	149	35	kb	kb	PROPN
can-996	149	36	is	be	AUX
can-996	149	37	the	the	DET
can-996	149	38	boltzmann	boltzmann	PROPN
can-996	149	39	constant	constant	ADJ
can-996	149	40	.	.	PUNCT
can-996	150	1	having	have	VERB
can-996	150	2	a	a	DET
can-996	150	3	casual	casual	ADJ
can-996	150	4	look	look	NOUN
can-996	150	5	at	at	ADP
can-996	150	6	the	the	DET
can-996	150	7	relation	relation	NOUN
can-996	150	8	may	may	AUX
can-996	150	9	make	make	VERB
can-996	150	10	one	one	NUM
can-996	150	11	wonder	wonder	VERB
can-996	150	12	whether	whether	SCONJ
can-996	150	13	temperature	temperature	NOUN
can-996	150	14	dependence	dependence	NOUN
can-996	150	15	of	of	ADP
can-996	150	16	the	the	DET
can-996	150	17	debye	debye	ADJ
can-996	150	18	temperature	temperature	NOUN
can-996	150	19	makes	make	VERB
can-996	150	20	any	any	DET
can-996	150	21	sense	sense	NOUN
can-996	150	22	.	.	PUNCT
can-996	151	1	as	as	ADP
can-996	151	2	per	per	ADP
can-996	151	3	the	the	DET
can-996	151	4	relation	relation	NOUN
can-996	151	5	,	,	PUNCT
can-996	151	6	debye	debye	ADJ
can-996	151	7	temperature	temperature	NOUN
can-996	151	8	should	should	AUX
can-996	151	9	rather	rather	ADV
can-996	151	10	be	be	AUX
can-996	151	11	independent	independent	ADJ
can-996	151	12	of	of	ADP
can-996	151	13	the	the	DET
can-996	151	14	ambient	ambient	ADJ
can-996	151	15	temperature	temperature	NOUN
can-996	151	16	.	.	PUNCT
can-996	152	1	at	at	ADP
can-996	152	2	this	this	DET
can-996	152	3	instance	instance	NOUN
can-996	152	4	,	,	PUNCT
can-996	152	5	it	it	PRON
can-996	152	6	may	may	AUX
can-996	152	7	be	be	AUX
can-996	152	8	emphasized	emphasize	VERB
can-996	152	9	that	that	SCONJ
can-996	152	10	the	the	DET
can-996	152	11	relation	relation	NOUN
can-996	152	12	arrived	arrive	VERB
can-996	152	13	at	at	ADP
can-996	152	14	involves	involve	VERB
can-996	152	15	various	various	ADJ
can-996	152	16	approximations	approximation	NOUN
can-996	152	17	and	and	CCONJ
can-996	152	18	the	the	DET
can-996	152	19	debye	debye	ADJ
can-996	152	20	temperature	temperature	NOUN
can-996	152	21	has	have	VERB
can-996	152	22	very	very	ADV
can-996	152	23	important	important	ADJ
can-996	152	24	physical	physical	ADJ
can-996	152	25	meaning	meaning	NOUN
can-996	152	26	associated	associate	VERB
can-996	152	27	to	to	ADP
can-996	152	28	it	it	PRON
can-996	152	29	,	,	PUNCT
can-996	152	30	which	which	PRON
can-996	152	31	must	must	AUX
can-996	152	32	be	be	AUX
can-996	152	33	clearly	clearly	ADV
can-996	152	34	understood	understand	VERB
can-996	152	35	.	.	PUNCT
can-996	153	1	the	the	DET
can-996	153	2	maximum	maximum	ADJ
can-996	153	3	energy	energy	NOUN
can-996	153	4	which	which	PRON
can-996	153	5	can	can	AUX
can-996	153	6	be	be	AUX
can-996	153	7	reached	reach	VERB
can-996	153	8	by	by	ADP
can-996	153	9	acoustic	acoustic	ADJ
can-996	153	10	thermal	thermal	ADJ
can-996	153	11	vibration	vibration	NOUN
can-996	153	12	of	of	ADP
can-996	153	13	a	a	DET
can-996	153	14	crystalline	crystalline	NOUN
can-996	153	15	solid	solid	NOUN
can-996	153	16	may	may	AUX
can-996	153	17	be	be	AUX
can-996	153	18	expressed	express	VERB
can-996	153	19	as	as	ADP
can-996	153	20	:	:	PUNCT
can-996	153	21	umax	umax	ADJ
can-996	153	22	acoustic	acoustic	ADJ
can-996	153	23	=	=	ADJ
can-996	153	24	∑∑∑	∑∑∑	PROPN
can-996	153	25	nna	nna	PROPN
can-996	153	26	e	e	PROPN
can-996	153	27	max	max	PROPN
can-996	153	28	acoustic	acoustic	PROPN
can-996	153	29	where	where	SCONJ
can-996	153	30	emax	emax	PROPN
can-996	153	31	acoustic	acoustic	PROPN
can-996	153	32	is	be	AUX
can-996	153	33	the	the	DET
can-996	153	34	maximum	maximum	ADJ
can-996	153	35	acoustic	acoustic	ADJ
can-996	153	36	thermal	thermal	ADJ
can-996	153	37	vibration	vibration	NOUN
can-996	153	38	energy	energy	NOUN
can-996	153	39	of	of	ADP
can-996	153	40	an	an	DET
can-996	153	41	atom	atom	NOUN
can-996	153	42	.	.	PUNCT
can-996	154	1	beyond	beyond	ADP
can-996	154	2	this	this	DET
can-996	154	3	energy	energy	NOUN
can-996	154	4	,	,	PUNCT
can-996	154	5	interacting	interact	VERB
can-996	154	6	or	or	CCONJ
can-996	154	7	organized	organized	ADJ
can-996	154	8	lattice	lattice	NOUN
can-996	154	9	vibration	vibration	NOUN
can-996	154	10	does	do	AUX
can-996	154	11	not	not	PART
can-996	154	12	exist	exist	VERB
can-996	154	13	and	and	CCONJ
can-996	154	14	the	the	DET
can-996	154	15	thermodynamic	thermodynamic	ADJ
can-996	154	16	behavior	behavior	NOUN
can-996	154	17	of	of	ADP
can-996	154	18	the	the	DET
can-996	154	19	system	system	NOUN
can-996	154	20	is	be	AUX
can-996	154	21	described	describe	VERB
can-996	154	22	by	by	ADP
can-996	154	23	independent	independent	ADJ
can-996	154	24	lattice	lattice	PROPN
can-996	154	25	vibration	vibration	NOUN
can-996	154	26	.	.	PUNCT
can-996	155	1	the	the	DET
can-996	155	2	temperature	temperature	NOUN
can-996	155	3	where	where	SCONJ
can-996	155	4	the	the	DET
can-996	155	5	collective	collective	ADJ
can-996	155	6	or	or	CCONJ
can-996	155	7	acoustic	acoustic	ADJ
can-996	155	8	vibration	vibration	NOUN
can-996	155	9	shifts	shift	NOUN
can-996	155	10	to	to	ADP
can-996	155	11	an	an	DET
can-996	155	12	independent	independent	ADJ
can-996	155	13	thermal	thermal	ADJ
can-996	155	14	vibration	vibration	NOUN
can-996	155	15	is	be	AUX
can-996	155	16	the	the	DET
can-996	155	17	debye	debye	ADJ
can-996	155	18	temperature	temperature	NOUN
can-996	155	19	,	,	PUNCT
can-996	155	20	which	which	PRON
can-996	155	21	can	can	AUX
can-996	155	22	be	be	AUX
can-996	155	23	defined	define	VERB
can-996	155	24	as	as	ADP
can-996	155	25	:	:	PUNCT
can-996	155	26	t	t	NOUN
can-996	155	27	=	=	SYM
can-996	155	28	td	td	PROPN
can-996	155	29	when	when	SCONJ
can-996	155	30	umax	umax	ADJ
can-996	155	31	acoustic	acoustic	ADJ
can-996	155	32	=	=	SYM
can-996	155	33	uthermal	uthermal	NOUN
can-996	155	34	in	in	ADP
can-996	155	35	other	other	ADJ
can-996	155	36	words	word	NOUN
can-996	155	37	,	,	PUNCT
can-996	155	38	debye	debye	ADJ
can-996	155	39	temperature	temperature	NOUN
can-996	155	40	is	be	AUX
can-996	155	41	the	the	DET
can-996	155	42	temperature	temperature	NOUN
can-996	155	43	needed	need	VERB
can-996	155	44	to	to	PART
can-996	155	45	activate	activate	VERB
can-996	155	46	all	all	DET
can-996	155	47	the	the	DET
can-996	155	48	phonon	phonon	NOUN
can-996	155	49	modes	mode	NOUN
can-996	155	50	in	in	ADP
can-996	155	51	a	a	DET
can-996	155	52	crystal	crystal	NOUN
can-996	155	53	.	.	PUNCT
can-996	156	1	thus	thus	ADV
can-996	156	2	,	,	PUNCT
can-996	156	3	higher	high	ADJ
can-996	156	4	value	value	NOUN
can-996	156	5	of	of	ADP
can-996	156	6	debye	debye	ADJ
can-996	156	7	temperature	temperature	NOUN
can-996	156	8	may	may	AUX
can-996	156	9	be	be	AUX
can-996	156	10	associated	associate	VERB
can-996	156	11	with	with	ADP
can-996	156	12	stiffness	stiffness	NOUN
can-996	156	13	of	of	ADP
can-996	156	14	the	the	DET
can-996	156	15	material	material	NOUN
can-996	156	16	.	.	PUNCT
can-996	157	1	the	the	DET
can-996	157	2	strikingly	strikingly	ADV
can-996	157	3	high	high	ADJ
can-996	157	4	value	value	NOUN
can-996	157	5	of	of	ADP
can-996	157	6	the	the	DET
can-996	157	7	debye	debye	ADJ
can-996	157	8	temperature	temperature	NOUN
can-996	157	9	at	at	ADP
can-996	157	10	extremely	extremely	ADV
can-996	157	11	low	low	ADJ
can-996	157	12	ambient	ambient	ADJ
can-996	157	13	temperature	temperature	NOUN
can-996	157	14	thus	thus	ADV
can-996	157	15	points	point	VERB
can-996	157	16	towards	towards	ADP
can-996	157	17	exceptional	exceptional	ADJ
can-996	157	18	stiffness	stiffness	NOUN
can-996	157	19	of	of	ADP
can-996	157	20	the	the	DET
can-996	157	21	swcnt	swcnt	ADJ
can-996	157	22	under	under	ADP
can-996	157	23	extreme	extreme	ADJ
can-996	157	24	cold	cold	ADJ
can-996	157	25	conditions	condition	NOUN
can-996	157	26	.	.	PUNCT
can-996	158	1	at	at	ADP
can-996	158	2	average	average	ADJ
can-996	158	3	room	room	NOUN
can-996	158	4	temperature	temperature	NOUN
can-996	158	5	and	and	CCONJ
can-996	158	6	higher	high	ADJ
can-996	158	7	temperatures	temperature	NOUN
can-996	158	8	,	,	PUNCT
can-996	158	9	it	it	PRON
can-996	158	10	is	be	AUX
can-996	158	11	more	more	ADV
can-996	158	12	or	or	CCONJ
can-996	158	13	less	less	ADV
can-996	158	14	constant	constant	ADJ
can-996	158	15	as	as	SCONJ
can-996	158	16	expected	expect	VERB
can-996	158	17	.	.	PUNCT
can-996	159	1	44	44	NUM
can-996	159	2	5	5	NUM
can-996	159	3	.	.	PUNCT
can-996	159	4	conclusions	conclusion	NOUN
can-996	159	5	this	this	DET
can-996	159	6	first	first	ADJ
can-996	159	7	principles	principle	NOUN
can-996	159	8	study	study	NOUN
can-996	159	9	has	have	AUX
can-996	159	10	been	be	AUX
can-996	159	11	performed	perform	VERB
can-996	159	12	on	on	ADP
can-996	159	13	(	(	PUNCT
can-996	159	14	9	9	NUM
can-996	159	15	,	,	PUNCT
can-996	159	16	0	0	NUM
can-996	159	17	)	)	PUNCT
can-996	159	18	singlewalled	singlewalle	VERB
can-996	159	19	carbon	carbon	NOUN
can-996	159	20	nanotube	nanotube	NOUN
can-996	159	21	and	and	CCONJ
can-996	159	22	an	an	DET
can-996	159	23	effort	effort	NOUN
can-996	159	24	has	have	AUX
can-996	159	25	been	be	AUX
can-996	159	26	made	make	VERB
can-996	159	27	to	to	PART
can-996	159	28	determine	determine	VERB
can-996	159	29	their	their	PRON
can-996	159	30	electronic	electronic	ADJ
can-996	159	31	,	,	PUNCT
can-996	159	32	optical	optical	ADJ
can-996	159	33	and	and	CCONJ
can-996	159	34	thermodynamic	thermodynamic	ADJ
can-996	159	35	properties	property	NOUN
can-996	159	36	using	use	VERB
can-996	159	37	castep	castep	NOUN
can-996	159	38	(	(	PUNCT
can-996	159	39	cambridge	cambridge	PROPN
can-996	159	40	sequential	sequential	ADJ
can-996	159	41	total	total	ADJ
can-996	159	42	energy	energy	NOUN
can-996	159	43	package	package	NOUN
can-996	159	44	)	)	PUNCT
can-996	159	45	and	and	CCONJ
can-996	159	46	dftb	dftb	VERB
can-996	159	47	(	(	PUNCT
can-996	159	48	density	density	NOUN
can-996	159	49	functional	functional	ADJ
can-996	159	50	based	base	VERB
can-996	159	51	tight	tight	ADJ
can-996	159	52	binding	bind	VERB
can-996	159	53	)	)	PUNCT
can-996	159	54	modules	module	NOUN
can-996	159	55	of	of	ADP
can-996	159	56	the	the	DET
can-996	159	57	material	material	NOUN
can-996	159	58	studio	studio	NOUN
can-996	159	59	software	software	NOUN
can-996	159	60	version	version	NOUN
can-996	159	61	7.0	7.0	NUM
can-996	159	62	.	.	PUNCT
can-996	160	1	various	various	ADJ
can-996	160	2	available	available	ADJ
can-996	160	3	algorithms	algorithm	NOUN
can-996	160	4	,	,	PUNCT
can-996	160	5	eigen	eigen	PROPN
can-996	160	6	-	-	PUNCT
can-996	160	7	solvers	solver	NOUN
can-996	160	8	,	,	PUNCT
can-996	160	9	diagonalization	diagonalization	NOUN
can-996	160	10	techniques	technique	NOUN
can-996	160	11	,	,	PUNCT
can-996	160	12	density	density	NOUN
can-996	160	13	mixing	mix	VERB
can-996	160	14	methods	method	NOUN
can-996	160	15	,	,	PUNCT
can-996	160	16	smearing	smear	VERB
can-996	160	17	schemes	scheme	NOUN
can-996	160	18	,	,	PUNCT
can-996	160	19	functionals	functional	NOUN
can-996	160	20	,	,	PUNCT
can-996	160	21	subfunctionals	subfunctional	NOUN
can-996	160	22	have	have	AUX
can-996	160	23	been	be	AUX
can-996	160	24	tried	try	VERB
can-996	160	25	out	out	ADP
can-996	160	26	and	and	CCONJ
can-996	160	27	their	their	PRON
can-996	160	28	relative	relative	ADJ
can-996	160	29	efficacy	efficacy	NOUN
can-996	160	30	has	have	AUX
can-996	160	31	been	be	AUX
can-996	160	32	adjudged	adjudge	VERB
can-996	160	33	by	by	ADP
can-996	160	34	comparing	compare	VERB
can-996	160	35	with	with	ADP
can-996	160	36	the	the	DET
can-996	160	37	available	available	ADJ
can-996	160	38	experimental	experimental	ADJ
can-996	160	39	data	datum	NOUN
can-996	160	40	.	.	PUNCT
can-996	161	1	combination	combination	NOUN
can-996	161	2	of	of	ADP
can-996	161	3	standard	standard	ADJ
can-996	161	4	diagonalizer	diagonalizer	NOUN
can-996	161	5	,	,	PUNCT
can-996	161	6	smart	smart	ADJ
can-996	161	7	algorithm	algorithm	NOUN
can-996	161	8	and	and	CCONJ
can-996	161	9	anderson	anderson	PROPN
can-996	161	10	mixing	mix	VERB
can-996	161	11	scheme	scheme	NOUN
can-996	161	12	in	in	ADP
can-996	161	13	the	the	DET
can-996	161	14	dftb	dftb	NOUN
can-996	161	15	module	module	NOUN
can-996	161	16	and	and	CCONJ
can-996	161	17	the	the	DET
can-996	161	18	combination	combination	NOUN
can-996	161	19	of	of	ADP
can-996	161	20	gga	gga	PROPN
can-996	161	21	functional	functional	ADJ
can-996	161	22	and	and	CCONJ
can-996	161	23	rpbe	rpbe	ADJ
can-996	161	24	sub	sub	ADJ
can-996	161	25	-	-	ADJ
can-996	161	26	functional	functional	ADJ
can-996	161	27	in	in	ADP
can-996	161	28	the	the	DET
can-996	161	29	castep	castep	NOUN
can-996	161	30	module	module	NOUN
can-996	161	31	have	have	AUX
can-996	161	32	provided	provide	VERB
can-996	161	33	fairly	fairly	ADV
can-996	161	34	good	good	ADJ
can-996	161	35	results	result	NOUN
can-996	161	36	.	.	PUNCT
can-996	162	1	these	these	DET
can-996	162	2	optimized	optimize	VERB
can-996	162	3	quantum	quantum	ADJ
can-996	162	4	-	-	ADJ
can-996	162	5	mechanical	mechanical	ADJ
can-996	162	6	calculations	calculation	NOUN
can-996	162	7	not	not	PART
can-996	162	8	only	only	ADV
can-996	162	9	provide	provide	VERB
can-996	162	10	an	an	DET
can-996	162	11	insight	insight	NOUN
can-996	162	12	into	into	ADP
can-996	162	13	the	the	DET
can-996	162	14	structural	structural	ADJ
can-996	162	15	behaviour	behaviour	NOUN
can-996	162	16	of	of	ADP
can-996	162	17	nanomaterials	nanomaterial	NOUN
can-996	162	18	but	but	CCONJ
can-996	162	19	also	also	ADV
can-996	162	20	present	present	VERB
can-996	162	21	themselves	themselves	PRON
can-996	162	22	as	as	ADP
can-996	162	23	an	an	DET
can-996	162	24	effective	effective	ADJ
can-996	162	25	,	,	PUNCT
can-996	162	26	convenient	convenient	ADJ
can-996	162	27	and	and	CCONJ
can-996	162	28	timesaving	timesave	VERB
can-996	162	29	tool	tool	NOUN
can-996	162	30	for	for	ADP
can-996	162	31	predicting	predict	VERB
can-996	162	32	their	their	PRON
can-996	162	33	physical	physical	ADJ
can-996	162	34	properties	property	NOUN
can-996	162	35	.	.	PUNCT
can-996	163	1	it	it	PRON
can-996	163	2	may	may	AUX
can-996	163	3	further	far	ADV
can-996	163	4	be	be	AUX
can-996	163	5	mentioned	mention	VERB
can-996	163	6	that	that	SCONJ
can-996	163	7	the	the	DET
can-996	163	8	unit	unit	NOUN
can-996	163	9	simulated	simulate	VERB
can-996	163	10	was	be	AUX
can-996	163	11	a	a	DET
can-996	163	12	periodic	periodic	ADJ
can-996	163	13	nanostructure	nanostructure	NOUN
can-996	163	14	(	(	PUNCT
can-996	163	15	specific	specific	ADJ
can-996	163	16	tasks	task	NOUN
can-996	163	17	on	on	ADP
can-996	163	18	non	non	ADJ
can-996	163	19	-	-	ADJ
can-996	163	20	periodic	periodic	ADJ
can-996	163	21	structures	structure	NOUN
can-996	163	22	not	not	PART
can-996	163	23	covered	cover	VERB
can-996	163	24	under	under	ADP
can-996	163	25	the	the	DET
can-996	163	26	license	license	NOUN
can-996	163	27	agreement	agreement	NOUN
can-996	163	28	)	)	PUNCT
can-996	163	29	and	and	CCONJ
can-996	163	30	the	the	DET
can-996	163	31	length	length	NOUN
can-996	163	32	of	of	ADP
can-996	163	33	the	the	DET
can-996	163	34	nanotube	nanotube	NOUN
can-996	163	35	simulated	simulate	VERB
can-996	163	36	was	be	AUX
can-996	163	37	therefore	therefore	ADV
can-996	163	38	taken	take	VERB
can-996	163	39	at	at	ADP
can-996	163	40	default	default	NOUN
can-996	163	41	.	.	PUNCT
can-996	164	1	variations	variation	NOUN
can-996	164	2	in	in	ADP
can-996	164	3	the	the	DET
can-996	164	4	length	length	NOUN
can-996	164	5	may	may	AUX
can-996	164	6	or	or	CCONJ
can-996	164	7	may	may	AUX
can-996	164	8	not	not	PART
can-996	164	9	affect	affect	VERB
can-996	164	10	the	the	DET
can-996	164	11	results	result	NOUN
can-996	164	12	and	and	CCONJ
can-996	164	13	need	need	VERB
can-996	164	14	to	to	PART
can-996	164	15	be	be	AUX
can-996	164	16	further	far	ADV
can-996	164	17	investigated	investigate	VERB
can-996	164	18	.	.	PUNCT
can-996	165	1	compliance	compliance	NOUN
can-996	165	2	with	with	ADP
can-996	165	3	ethical	ethical	ADJ
can-996	165	4	standards	standard	NOUN
can-996	165	5	the	the	DET
can-996	165	6	authors	author	NOUN
can-996	165	7	declare	declare	VERB
can-996	165	8	that	that	SCONJ
can-996	165	9	the	the	DET
can-996	165	10	integrity	integrity	NOUN
can-996	165	11	of	of	ADP
can-996	165	12	the	the	DET
can-996	165	13	research	research	NOUN
can-996	165	14	has	have	AUX
can-996	165	15	been	be	AUX
can-996	165	16	maintained	maintain	VERB
can-996	165	17	and	and	CCONJ
can-996	165	18	the	the	DET
can-996	165	19	rules	rule	NOUN
can-996	165	20	of	of	ADP
can-996	165	21	good	good	ADJ
can-996	165	22	scientific	scientific	ADJ
can-996	165	23	practice	practice	NOUN
can-996	165	24	have	have	AUX
can-996	165	25	been	be	AUX
can-996	165	26	duly	duly	ADV
can-996	165	27	followed	follow	VERB
can-996	165	28	and	and	CCONJ
can-996	165	29	all	all	DET
can-996	165	30	the	the	DET
can-996	165	31	ethical	ethical	ADJ
can-996	165	32	standards	standard	NOUN
can-996	165	33	of	of	ADP
can-996	165	34	research	research	NOUN
can-996	165	35	have	have	AUX
can-996	165	36	been	be	AUX
can-996	165	37	maintained	maintain	VERB
can-996	165	38	.	.	PUNCT
can-996	166	1	conflict	conflict	NOUN
can-996	166	2	of	of	ADP
can-996	166	3	interest	interest	NOUN
can-996	166	4	the	the	DET
can-996	166	5	authors	author	NOUN
can-996	166	6	declare	declare	VERB
can-996	166	7	that	that	SCONJ
can-996	166	8	they	they	PRON
can-996	166	9	have	have	VERB
can-996	166	10	no	no	DET
can-996	166	11	conflict	conflict	NOUN
can-996	166	12	of	of	ADP
can-996	166	13	interest	interest	NOUN
can-996	166	14	.	.	PUNCT
can-996	167	1	references	reference	NOUN
can-996	167	2	1	1	NUM
can-996	167	3	.	.	PUNCT
can-996	168	1	iijima	iijima	PROPN
can-996	168	2	s.	s.	PROPN
can-996	168	3	helical	helical	ADJ
can-996	168	4	microtubules	microtubule	NOUN
can-996	168	5	of	of	ADP
can-996	168	6	graphitic	graphitic	ADJ
can-996	168	7	carbon	carbon	NOUN
can-996	168	8	.	.	PUNCT
can-996	169	1	nature	nature	NOUN
can-996	169	2	1991	1991	NUM
can-996	169	3	;	;	PUNCT
can-996	169	4	354	354	NUM
can-996	169	5	:	:	PUNCT
can-996	169	6	56–58	56–58	NUM
can-996	169	7	.	.	PUNCT
can-996	170	1	2	2	X
can-996	170	2	.	.	PUNCT
can-996	170	3	iijima	iijima	PROPN
can-996	170	4	s	s	PROPN
can-996	170	5	,	,	PUNCT
can-996	170	6	ichihashi	ichihashi	PROPN
can-996	170	7	t.	t.	PROPN
can-996	170	8	single	single	ADJ
can-996	170	9	-	-	PUNCT
can-996	170	10	shell	shell	NOUN
can-996	170	11	carbon	carbon	NOUN
can-996	170	12	nanotubes	nanotube	NOUN
can-996	170	13	of	of	ADP
can-996	170	14	1	1	NUM
can-996	170	15	-	-	PUNCT
can-996	170	16	nm	nm	NOUN
can-996	170	17	diameter	diameter	NOUN
can-996	170	18	.	.	PUNCT
can-996	171	1	nature	nature	NOUN
can-996	171	2	1993	1993	NUM
can-996	171	3	;	;	PUNCT
can-996	171	4	363	363	NUM
can-996	171	5	:	:	PUNCT
can-996	171	6	603–605	603–605	NUM
can-996	171	7	.	.	PUNCT
can-996	172	1	3	3	NUM
can-996	172	2	.	.	PUNCT
can-996	172	3	bethune	bethune	PROPN
can-996	172	4	ds	ds	PROPN
can-996	172	5	,	,	PUNCT
can-996	172	6	johnson	johnson	PROPN
can-996	172	7	rd	rd	PROPN
can-996	172	8	,	,	PUNCT
can-996	172	9	salem	salem	PROPN
can-996	172	10	jr	jr	PROPN
can-996	172	11	,	,	PUNCT
can-996	172	12	et	et	PROPN
can-996	172	13	al	al	PROPN
can-996	172	14	.	.	PROPN
can-996	172	15	atoms	atom	NOUN
can-996	172	16	in	in	ADP
can-996	172	17	carbon	carbon	NOUN
can-996	172	18	cages	cage	NOUN
can-996	172	19	:	:	PUNCT
can-996	172	20	the	the	DET
can-996	172	21	structure	structure	NOUN
can-996	172	22	and	and	CCONJ
can-996	172	23	properties	property	NOUN
can-996	172	24	of	of	ADP
can-996	172	25	endohedral	endohedral	ADJ
can-996	172	26	fullerenes	fullerene	NOUN
can-996	172	27	.	.	PUNCT
can-996	173	1	nature	nature	NOUN
can-996	173	2	1993	1993	NUM
can-996	173	3	;	;	PUNCT
can-996	173	4	366	366	NUM
can-996	173	5	:	:	PUNCT
can-996	173	6	123–128	123–128	NUM
can-996	173	7	.	.	PUNCT
can-996	174	1	4	4	NUM
can-996	174	2	.	.	X
can-996	174	3	wilson	wilson	PROPN
can-996	174	4	wl	wl	PROPN
can-996	174	5	,	,	PUNCT
can-996	174	6	seabron	seabron	PROPN
can-996	174	7	e	e	PROPN
can-996	174	8	,	,	PUNCT
can-996	174	9	maclaren	maclaren	PROPN
can-996	174	10	s	s	PROPN
can-996	174	11	,	,	PUNCT
can-996	174	12	et	et	PROPN
can-996	174	13	al	al	PROPN
can-996	174	14	.	.	PUNCT
can-996	175	1	(	(	PUNCT
can-996	175	2	invited	invite	VERB
can-996	175	3	)	)	PUNCT
can-996	175	4	scan	scan	ADJ
can-996	175	5	-	-	PUNCT
can-996	175	6	probe	probe	NOUN
can-996	175	7	microwave	microwave	NOUN
can-996	175	8	reflectance	reflectance	NOUN
can-996	175	9	of	of	ADP
can-996	175	10	horizontally	horizontally	ADV
can-996	175	11	aligned	align	VERB
can-996	175	12	arrays	array	NOUN
can-996	175	13	of	of	ADP
can-996	175	14	single	single	ADJ
can-996	175	15	-	-	PUNCT
can-996	175	16	walled	wall	VERB
can-996	175	17	carbon	carbon	NOUN
can-996	175	18	nanotubes	nanotube	NOUN
can-996	175	19	:	:	PUNCT
can-996	175	20	nanoscale	nanoscale	NOUN
can-996	175	21	imaging	imaging	NOUN
can-996	175	22	of	of	ADP
can-996	175	23	swnt	swnt	VERB
can-996	175	24	electrical	electrical	ADJ
can-996	175	25	properties	property	NOUN
can-996	175	26	in	in	ADP
can-996	175	27	the	the	DET
can-996	175	28	quantum	quantum	ADJ
can-996	175	29	regime	regime	NOUN
can-996	175	30	.	.	PUNCT
can-996	176	1	ecs	ecs	PROPN
can-996	176	2	meeting	meet	VERB
can-996	176	3	abstracts	abstract	VERB
can-996	176	4	2015	2015	NUM
can-996	176	5	;	;	PUNCT
can-996	176	6	6	6	NUM
can-996	176	7	:	:	PUNCT
can-996	176	8	769–769	769–769	NUM
can-996	176	9	.	.	PUNCT
can-996	177	1	5	5	NUM
can-996	177	2	.	.	X
can-996	177	3	park	park	PROPN
can-996	177	4	s	s	PROPN
can-996	177	5	,	,	PUNCT
can-996	177	6	nam	nam	PROPN
can-996	177	7	jh	jh	PROPN
can-996	177	8	,	,	PUNCT
can-996	177	9	koo	koo	PROPN
can-996	177	10	jh	jh	PROPN
can-996	177	11	,	,	PUNCT
can-996	178	1	et	et	PROPN
can-996	178	2	al	al	PROPN
can-996	178	3	.	.	PROPN
can-996	178	4	enhancement	enhancement	NOUN
can-996	178	5	of	of	ADP
can-996	178	6	ambipolar	ambipolar	ADJ
can-996	178	7	characteristics	characteristic	NOUN
can-996	178	8	in	in	ADP
can-996	178	9	single	single	ADJ
can-996	178	10	-	-	PUNCT
can-996	178	11	walled	wall	VERB
can-996	178	12	carbon	carbon	NOUN
can-996	178	13	nanotubes	nanotube	NOUN
can-996	178	14	using	use	VERB
can-996	178	15	c	c	PROPN
can-996	178	16	60	60	NUM
can-996	178	17	and	and	CCONJ
can-996	178	18	fabrication	fabrication	NOUN
can-996	178	19	of	of	ADP
can-996	178	20	logic	logic	NOUN
can-996	178	21	gates	gate	NOUN
can-996	178	22	.	.	PUNCT
can-996	179	1	applied	apply	VERB
can-996	179	2	physics	physics	NOUN
can-996	179	3	letters	letter	NOUN
can-996	179	4	2015	2015	NUM
can-996	179	5	;	;	PUNCT
can-996	179	6	106	106	NUM
can-996	179	7	:	:	SYM
can-996	179	8	103501	103501	NUM
can-996	179	9	.	.	PUNCT
can-996	180	1	6	6	NUM
can-996	180	2	.	.	X
can-996	180	3	verma	verma	PROPN
can-996	180	4	p	p	PROPN
can-996	180	5	,	,	PUNCT
can-996	180	6	saini	saini	PROPN
can-996	180	7	p	p	PROPN
can-996	180	8	,	,	PUNCT
can-996	180	9	malik	malik	PROPN
can-996	180	10	rs	rs	PROPN
can-996	180	11	,	,	PUNCT
can-996	180	12	et	et	PROPN
can-996	180	13	al	al	PROPN
can-996	180	14	.	.	PUNCT
can-996	181	1	excellent	excellent	ADJ
can-996	181	2	electromagnetic	electromagnetic	ADJ
can-996	181	3	interference	interference	NOUN
can-996	181	4	shielding	shielding	NOUN
can-996	181	5	and	and	CCONJ
can-996	181	6	mechanical	mechanical	ADJ
can-996	181	7	properties	property	NOUN
can-996	181	8	of	of	ADP
can-996	181	9	high	high	ADJ
can-996	181	10	loading	loading	NOUN
can-996	181	11	carbon	carbon	NOUN
can-996	181	12	-	-	PUNCT
can-996	181	13	nanotubes	nanotube	NOUN
can-996	181	14	/	/	SYM
can-996	181	15	polymer	polymer	NOUN
can-996	181	16	composites	composite	NOUN
can-996	181	17	designed	design	VERB
can-996	181	18	using	use	VERB
can-996	181	19	melt	melt	NOUN
can-996	181	20	recirculation	recirculation	NOUN
can-996	181	21	equipped	equip	VERB
can-996	181	22	twin	twin	ADJ
can-996	181	23	-	-	PUNCT
can-996	181	24	screw	screw	NOUN
can-996	181	25	extruder	extruder	NOUN
can-996	181	26	.	.	PUNCT
can-996	182	1	carbon	carbon	NOUN
can-996	182	2	2015	2015	NUM
can-996	182	3	;	;	PUNCT
can-996	182	4	89	89	NUM
can-996	182	5	:	:	PUNCT
can-996	182	6	308–317	308–317	NUM
can-996	182	7	.	.	NOUN
can-996	182	8	7	7	X
can-996	182	9	.	.	PUNCT
can-996	183	1	hartmann	hartmann	PROPN
can-996	183	2	s	s	PROPN
can-996	183	3	,	,	PUNCT
can-996	183	4	sturm	sturm	PROPN
can-996	183	5	h	h	PROPN
can-996	183	6	,	,	PUNCT
can-996	183	7	blaudeck	blaudeck	PROPN
can-996	183	8	t	t	PROPN
can-996	183	9	,	,	PUNCT
can-996	183	10	et	et	PROPN
can-996	183	11	al	al	PROPN
can-996	183	12	.	.	PROPN
can-996	183	13	experimental	experimental	ADJ
can-996	183	14	and	and	CCONJ
can-996	183	15	computational	computational	ADJ
can-996	183	16	studies	study	NOUN
can-996	183	17	on	on	ADP
can-996	183	18	the	the	DET
can-996	183	19	role	role	NOUN
can-996	183	20	of	of	ADP
can-996	183	21	surface	surface	ADJ
can-996	183	22	functional	functional	ADJ
can-996	183	23	groups	group	NOUN
can-996	183	24	in	in	ADP
can-996	183	25	the	the	DET
can-996	183	26	mechanical	mechanical	ADJ
can-996	183	27	behavior	behavior	NOUN
can-996	183	28	of	of	ADP
can-996	183	29	interfaces	interface	NOUN
can-996	183	30	between	between	ADP
can-996	183	31	single	single	ADJ
can-996	183	32	-	-	PUNCT
can-996	183	33	walled	wall	VERB
can-996	183	34	carbon	carbon	NOUN
can-996	183	35	nanotubes	nanotube	NOUN
can-996	183	36	and	and	CCONJ
can-996	183	37	metals	metal	NOUN
can-996	183	38	.	.	PUNCT
can-996	184	1	journal	journal	NOUN
can-996	184	2	of	of	ADP
can-996	184	3	materials	material	NOUN
can-996	184	4	science	science	NOUN
can-996	184	5	2015	2015	NUM
can-996	184	6	;	;	PUNCT
can-996	184	7	50	50	NUM
can-996	184	8	:	:	PUNCT
can-996	184	9	1–17	1–17	NUM
can-996	184	10	.	.	PUNCT
can-996	185	1	8	8	NUM
can-996	185	2	.	.	X
can-996	185	3	titova	titova	VERB
can-996	185	4	lv	lv	PROPN
can-996	185	5	,	,	PUNCT
can-996	185	6	pint	pint	NOUN
can-996	185	7	cl	cl	NOUN
can-996	185	8	,	,	PUNCT
can-996	185	9	zhang	zhang	PROPN
can-996	185	10	q	q	PROPN
can-996	185	11	,	,	PUNCT
can-996	185	12	et	et	PROPN
can-996	185	13	al	al	PROPN
can-996	185	14	.	.	PUNCT
can-996	185	15	generation	generation	NOUN
can-996	185	16	of	of	ADP
can-996	185	17	terahertz	terahertz	NOUN
can-996	185	18	radiation	radiation	NOUN
can-996	185	19	by	by	ADP
can-996	185	20	optical	optical	ADJ
can-996	185	21	excitation	excitation	NOUN
can-996	185	22	of	of	ADP
can-996	185	23	aligned	aligned	ADJ
can-996	185	24	carbon	carbon	NOUN
can-996	185	25	nanotubes	nanotube	NOUN
can-996	185	26	.	.	PUNCT
can-996	186	1	nano	nano	NOUN
can-996	186	2	letters	letter	NOUN
can-996	186	3	2015	2015	NUM
can-996	186	4	;	;	PUNCT
can-996	186	5	15	15	NUM
can-996	186	6	:	:	SYM
can-996	186	7	3267–3272	3267–3272	NUM
can-996	186	8	.	.	NOUN
can-996	186	9	9	9	NUM
can-996	186	10	.	.	X
can-996	186	11	battie	battie	PROPN
can-996	186	12	y	y	PROPN
can-996	186	13	,	,	PUNCT
can-996	186	14	broch	broch	PROPN
can-996	186	15	l	l	PROPN
can-996	186	16	,	,	PUNCT
can-996	186	17	naciri	naciri	PROPN
can-996	186	18	ae	ae	PROPN
can-996	186	19	,	,	PUNCT
can-996	186	20	et	et	PROPN
can-996	186	21	al	al	PROPN
can-996	186	22	.	.	PROPN
can-996	186	23	diameter	diameter	PROPN
can-996	186	24	dependence	dependence	NOUN
can-996	186	25	of	of	ADP
can-996	186	26	the	the	DET
can-996	186	27	optoelectronic	optoelectronic	ADJ
can-996	186	28	properties	property	NOUN
can-996	186	29	of	of	ADP
can-996	186	30	single	single	ADJ
can-996	186	31	walled	walled	ADJ
can-996	186	32	carbon	carbon	NOUN
can-996	186	33	nanotubes	nanotube	NOUN
can-996	186	34	determined	determine	VERB
can-996	186	35	by	by	ADP
can-996	186	36	ellipsometry	ellipsometry	NOUN
can-996	186	37	.	.	PUNCT
can-996	187	1	carbon	carbon	NOUN
can-996	187	2	2015	2015	NUM
can-996	187	3	;	;	PUNCT
can-996	187	4	83	83	NUM
can-996	187	5	:	:	PUNCT
can-996	187	6	32–39	32–39	NUM
can-996	187	7	.	.	PUNCT
can-996	187	8	10	10	NUM
can-996	187	9	.	.	PUNCT
can-996	188	1	sharkey	sharkey	PROPN
can-996	188	2	jj	jj	PROPN
can-996	188	3	,	,	PUNCT
can-996	188	4	stranks	stranks	PROPN
can-996	188	5	sd	sd	PROPN
can-996	188	6	,	,	PUNCT
can-996	188	7	huang	huang	PROPN
can-996	188	8	j	j	PROPN
can-996	188	9	,	,	PUNCT
can-996	188	10	et	et	PROPN
can-996	188	11	al	al	PROPN
can-996	188	12	.	.	PUNCT
can-996	188	13	engineering	engineering	NOUN
can-996	188	14	nanostructures	nanostructure	NOUN
can-996	188	15	by	by	ADP
can-996	188	16	binding	bind	VERB
can-996	188	17	single	single	ADJ
can-996	188	18	molecules	molecule	NOUN
can-996	188	19	to	to	ADP
can-996	188	20	single	single	ADJ
can-996	188	21	-	-	PUNCT
can-996	188	22	walled	wall	VERB
can-996	188	23	carbon	carbon	NOUN
can-996	188	24	nanotubes	nanotube	NOUN
can-996	188	25	.	.	PUNCT
can-996	189	1	acs	acs	PROPN
can-996	189	2	nano	nano	PROPN
can-996	189	3	2014	2014	NUM
can-996	189	4	;	;	PUNCT
can-996	189	5	8	8	NUM
can-996	189	6	:	:	SYM
can-996	189	7	12748–12754	12748–12754	NUM
can-996	189	8	.	.	PUNCT
can-996	190	1	11	11	NUM
can-996	190	2	.	.	PUNCT
can-996	191	1	vosgueritchian	vosgueritchian	PROPN
can-996	191	2	m	m	PROPN
can-996	191	3	,	,	PUNCT
can-996	191	4	fang	fang	PROPN
can-996	191	5	y	y	PROPN
can-996	191	6	,	,	PUNCT
can-996	191	7	park	park	NOUN
can-996	191	8	s	s	PROPN
can-996	191	9	,	,	PUNCT
can-996	191	10	et	et	PROPN
can-996	191	11	al	al	PROPN
can-996	191	12	.	.	PROPN
can-996	191	13	high	high	ADJ
can-996	191	14	-	-	PUNCT
can-996	191	15	yield	yield	NOUN
can-996	191	16	sorting	sorting	NOUN
can-996	191	17	of	of	ADP
can-996	191	18	small	small	ADJ
can-996	191	19	-	-	PUNCT
can-996	191	20	diameter	diameter	NOUN
can-996	191	21	carbon	carbon	NOUN
can-996	191	22	nanotubes	nanotube	NOUN
can-996	191	23	for	for	ADP
can-996	191	24	solar	solar	ADJ
can-996	191	25	cells	cell	NOUN
can-996	191	26	and	and	CCONJ
can-996	191	27	transistors	transistor	NOUN
can-996	191	28	.	.	PUNCT
can-996	192	1	acs	acs	PROPN
can-996	192	2	nano	nano	PROPN
can-996	192	3	2014	2014	NUM
can-996	192	4	;	;	PUNCT
can-996	192	5	8(3	8(3	NUM
can-996	192	6	):	):	PUNCT
can-996	192	7	2609	2609	NUM
can-996	192	8	–	–	PUNCT
can-996	192	9	2617	2617	NUM
can-996	192	10	.	.	PUNCT
can-996	193	1	12	12	NUM
can-996	193	2	.	.	PUNCT
can-996	194	1	bauschlicher	bauschlicher	PROPN
can-996	194	2	jr	jr	PROPN
can-996	194	3	cw	cw	PROPN
can-996	194	4	,	,	PUNCT
can-996	194	5	ricca	ricca	VERB
can-996	194	6	a.	a.	NOUN
can-996	194	7	binding	binding	NOUN
can-996	194	8	of	of	ADP
can-996	194	9	nh3	nh3	NUM
can-996	194	10	to	to	PART
can-996	194	11	graphite	graphite	VERB
can-996	194	12	and	and	CCONJ
can-996	194	13	to	to	ADP
can-996	194	14	a	a	DET
can-996	194	15	(	(	PUNCT
can-996	194	16	9	9	NUM
can-996	194	17	,	,	PUNCT
can-996	194	18	0	0	NUM
can-996	194	19	)	)	PUNCT
can-996	194	20	carbon	carbon	NOUN
can-996	194	21	nanotube	nanotube	NOUN
can-996	194	22	.	.	PUNCT
can-996	195	1	physical	physical	PROPN
can-996	195	2	review	review	PROPN
can-996	195	3	b	b	PROPN
can-996	195	4	2004	2004	NUM
can-996	195	5	;	;	PUNCT
can-996	195	6	70(11	70(11	NUM
can-996	195	7	):	):	PUNCT
can-996	195	8	115409	115409	NUM
can-996	195	9	.	.	PUNCT
can-996	196	1	13	13	NUM
can-996	196	2	.	.	PUNCT
can-996	196	3	ricca	ricca	PROPN
can-996	196	4	a	a	DET
can-996	196	5	,	,	PUNCT
can-996	196	6	bauschlicher	bauschlicher	ADJ
can-996	196	7	cw	cw	PROPN
can-996	196	8	.	.	PUNCT
can-996	197	1	the	the	DET
can-996	197	2	physisorption	physisorption	NOUN
can-996	197	3	of	of	ADP
can-996	197	4	ch4	ch4	PROPN
can-996	197	5	45	45	NUM
can-996	197	6	on	on	ADP
can-996	197	7	graphite	graphite	NOUN
can-996	197	8	and	and	CCONJ
can-996	197	9	on	on	ADP
can-996	197	10	a	a	DET
can-996	197	11	(	(	PUNCT
can-996	197	12	9	9	NUM
can-996	197	13	,	,	PUNCT
can-996	197	14	0	0	NUM
can-996	197	15	)	)	PUNCT
can-996	197	16	carbon	carbon	NOUN
can-996	197	17	nanotube	nanotube	NOUN
can-996	197	18	.	.	PUNCT
can-996	198	1	chemical	chemical	PROPN
can-996	198	2	physics	physics	PROPN
can-996	198	3	2006	2006	NUM
can-996	198	4	;	;	PUNCT
can-996	198	5	324(2	324(2	NUM
can-996	198	6	):	):	PUNCT
can-996	198	7	455–458	455–458	NUM
can-996	198	8	.	.	PUNCT
can-996	199	1	14	14	NUM
can-996	199	2	.	.	PUNCT
can-996	199	3	ricca	ricca	PROPN
can-996	199	4	a	a	DET
can-996	199	5	,	,	PUNCT
can-996	199	6	bauschlicher	bauschlicher	ADJ
can-996	199	7	cw	cw	PROPN
can-996	199	8	.	.	PUNCT
can-996	200	1	the	the	DET
can-996	200	2	adsorption	adsorption	NOUN
can-996	200	3	of	of	ADP
can-996	200	4	no2	no2	NOUN
can-996	200	5	on	on	ADP
can-996	200	6	(	(	PUNCT
can-996	200	7	9	9	NUM
can-996	200	8	,	,	PUNCT
can-996	200	9	0	0	NUM
can-996	200	10	)	)	PUNCT
can-996	200	11	and	and	CCONJ
can-996	200	12	(	(	PUNCT
can-996	200	13	10	10	NUM
can-996	200	14	,	,	PUNCT
can-996	200	15	0	0	NUM
can-996	200	16	)	)	PUNCT
can-996	200	17	carbon	carbon	NOUN
can-996	200	18	nanotubes	nanotube	NOUN
can-996	200	19	.	.	PUNCT
can-996	201	1	chemical	chemical	PROPN
can-996	201	2	physics	physics	PROPN
can-996	201	3	2006	2006	NUM
can-996	201	4	;	;	PUNCT
can-996	201	5	323(2	323(2	NUM
can-996	201	6	):	):	PUNCT
can-996	201	7	511–518	511–518	NUM
can-996	201	8	.	.	NOUN
can-996	201	9	15	15	NUM
can-996	201	10	.	.	PUNCT
can-996	202	1	zhang	zhang	PROPN
can-996	202	2	x	x	PROPN
can-996	202	3	,	,	PUNCT
can-996	202	4	zhao	zhao	PROPN
can-996	202	5	j	j	PROPN
can-996	202	6	,	,	PUNCT
can-996	202	7	tange	tange	PROPN
can-996	202	8	m	m	PROPN
can-996	202	9	,	,	PUNCT
can-996	202	10	et	et	PROPN
can-996	202	11	al	al	PROPN
can-996	202	12	.	.	PUNCT
can-996	203	1	sorting	sort	VERB
can-996	203	2	semiconducting	semiconducte	VERB
can-996	203	3	single	single	ADJ
can-996	203	4	walled	walled	ADJ
can-996	203	5	carbon	carbon	NOUN
can-996	203	6	nanotubes	nanotube	NOUN
can-996	203	7	by	by	ADP
can-996	203	8	poly	poly	ADJ
can-996	203	9	(	(	PUNCT
can-996	203	10	9	9	NUM
can-996	203	11	,	,	PUNCT
can-996	203	12	9	9	NUM
can-996	203	13	-	-	PUNCT
can-996	203	14	dioctylfluorene	dioctylfluorene	ADJ
can-996	203	15	)	)	PUNCT
can-996	203	16	derivatives	derivative	NOUN
can-996	203	17	and	and	CCONJ
can-996	203	18	application	application	NOUN
can-996	203	19	for	for	ADP
can-996	203	20	ammonia	ammonia	NOUN
can-996	203	21	gas	gas	NOUN
can-996	203	22	sensing	sensing	NOUN
can-996	203	23	.	.	PUNCT
can-996	204	1	carbon	carbon	NOUN
can-996	204	2	2015	2015	NUM
can-996	204	3	;	;	PUNCT
can-996	204	4	94	94	NUM
can-996	204	5	:	:	SYM
can-996	204	6	903–910	903–910	NUM
can-996	204	7	.	.	X
can-996	204	8	16	16	NUM
can-996	204	9	.	.	PUNCT
can-996	205	1	tamburri	tamburri	PROPN
can-996	205	2	e	e	PROPN
can-996	205	3	,	,	PUNCT
can-996	205	4	angjellari	angjellari	PROPN
can-996	205	5	m	m	PRON
can-996	205	6	,	,	PUNCT
can-996	205	7	tomellini	tomellini	PROPN
can-996	205	8	m	m	PROPN
can-996	205	9	,	,	PUNCT
can-996	205	10	et	et	PROPN
can-996	205	11	al	al	PROPN
can-996	205	12	.	.	PROPN
can-996	205	13	electrochemical	electrochemical	ADJ
can-996	205	14	growth	growth	NOUN
can-996	205	15	of	of	ADP
can-996	205	16	nickel	nickel	NOUN
can-996	205	17	nanoparticles	nanoparticle	NOUN
can-996	205	18	on	on	ADP
can-996	205	19	carbon	carbon	NOUN
can-996	205	20	nanotubes	nanotube	NOUN
can-996	205	21	fibers	fiber	NOUN
can-996	205	22	:	:	PUNCT
can-996	205	23	kinetic	kinetic	ADJ
can-996	205	24	modeling	modeling	NOUN
can-996	205	25	and	and	CCONJ
can-996	205	26	implications	implication	NOUN
can-996	205	27	for	for	ADP
can-996	205	28	an	an	DET
can-996	205	29	easy	easy	ADJ
can-996	205	30	to	to	PART
can-996	205	31	handle	handle	VERB
can-996	205	32	platform	platform	NOUN
can-996	205	33	for	for	ADP
can-996	205	34	gas	gas	NOUN
can-996	205	35	sensing	sense	VERB
can-996	205	36	device	device	NOUN
can-996	205	37	.	.	PUNCT
can-996	206	1	electrochimica	electrochimica	PROPN
can-996	206	2	acta	acta	PROPN
can-996	206	3	2015	2015	NUM
can-996	206	4	;	;	PUNCT
can-996	206	5	157	157	NUM
can-996	206	6	:	:	PUNCT
can-996	206	7	115–124	115–124	NUM
can-996	206	8	.	.	PUNCT
can-996	207	1	17	17	NUM
can-996	207	2	.	.	PUNCT
can-996	208	1	olney	olney	PROPN
can-996	208	2	d	d	PROPN
can-996	208	3	,	,	PUNCT
can-996	208	4	fuller	full	ADJ
can-996	208	5	l	l	NOUN
can-996	208	6	,	,	PUNCT
can-996	208	7	santhanam	santhanam	PROPN
can-996	208	8	ksv	ksv	PROPN
can-996	208	9	.	.	PUNCT
can-996	209	1	addendum	addendum	PROPN
can-996	209	2	to	to	ADP
can-996	209	3	“	"	PUNCT
can-996	209	4	a	a	DET
can-996	209	5	greenhouse	greenhouse	NOUN
can-996	209	6	gas	gas	NOUN
can-996	209	7	silicon	silicon	NOUN
can-996	209	8	microchip	microchip	NOUN
can-996	209	9	sensor	sensor	NOUN
can-996	209	10	using	use	VERB
can-996	209	11	a	a	DET
can-996	209	12	conducting	conduct	VERB
can-996	209	13	composite	composite	NOUN
can-996	209	14	with	with	ADP
can-996	209	15	single	single	ADJ
can-996	209	16	walled	walled	ADJ
can-996	209	17	carbon	carbon	NOUN
can-996	209	18	nanotubes	nanotube	NOUN
can-996	209	19	”	"	PUNCT
can-996	209	20	.	.	PUNCT
can-996	210	1	sensors	sensor	NOUN
can-996	210	2	&	&	CCONJ
can-996	210	3	actuators	actuator	NOUN
can-996	210	4	b	b	X
can-996	210	5	:	:	PUNCT
can-996	210	6	chemical	chemical	NOUN
can-996	210	7	2014	2014	NUM
can-996	210	8	;	;	PUNCT
can-996	210	9	203	203	NUM
can-996	210	10	:	:	SYM
can-996	210	11	942	942	NUM
can-996	210	12	.	.	X
can-996	210	13	18	18	NUM
can-996	210	14	.	.	PUNCT
can-996	211	1	dhall	dhall	PROPN
can-996	211	2	s	s	PROPN
can-996	211	3	,	,	PUNCT
can-996	211	4	jaggi	jaggi	NOUN
can-996	211	5	n	n	CCONJ
can-996	211	6	,	,	PUNCT
can-996	211	7	nathawat	nathawat	PROPN
can-996	211	8	r.	r.	PROPN
can-996	211	9	functionalized	functionalize	VERB
can-996	211	10	multiwalled	multiwalle	VERB
can-996	211	11	carbon	carbon	NOUN
can-996	211	12	nanotubes	nanotube	NOUN
can-996	211	13	based	base	VERB
can-996	211	14	hydrogen	hydrogen	NOUN
can-996	211	15	gas	gas	NOUN
can-996	211	16	sensor	sensor	NOUN
can-996	211	17	.	.	PUNCT
can-996	212	1	sensors	sensor	NOUN
can-996	212	2	and	and	CCONJ
can-996	212	3	actuators	actuator	NOUN
can-996	212	4	a	a	PRON
can-996	212	5	:	:	PUNCT
can-996	212	6	physical	physical	ADJ
can-996	212	7	2013	2013	NUM
can-996	212	8	;	;	PUNCT
can-996	212	9	201	201	NUM
can-996	212	10	:	:	PUNCT
can-996	212	11	321	321	NUM
can-996	212	12	–	–	PUNCT
can-996	212	13	327	327	NUM
can-996	212	14	.	.	NOUN
can-996	212	15	19	19	NUM
can-996	212	16	.	.	PUNCT
can-996	213	1	dhall	dhall	PROPN
can-996	213	2	s	s	PROPN
can-996	213	3	,	,	PUNCT
can-996	213	4	sood	sood	PROPN
can-996	213	5	k	k	PROPN
can-996	213	6	,	,	PUNCT
can-996	213	7	jaggi	jaggi	PROPN
can-996	213	8	n.	n.	PROPN
can-996	213	9	a	a	DET
can-996	213	10	hydrogen	hydrogen	NOUN
can-996	213	11	gas	gas	NOUN
can-996	213	12	sensor	sensor	NOUN
can-996	213	13	using	use	VERB
can-996	213	14	a	a	DET
can-996	213	15	pt	pt	NOUN
can-996	213	16	-	-	PUNCT
can-996	213	17	sputtered	sputter	VERB
can-996	213	18	mwcnts	mwcnt	NOUN
can-996	213	19	/	/	SYM
can-996	213	20	zno	zno	NOUN
can-996	213	21	nanostructure	nanostructure	NOUN
can-996	213	22	.	.	PUNCT
can-996	214	1	measurement	measurement	NOUN
can-996	214	2	science	science	NOUN
can-996	214	3	and	and	CCONJ
can-996	214	4	technology	technology	NOUN
can-996	214	5	2014	2014	NUM
can-996	214	6	;	;	PUNCT
can-996	214	7	25	25	NUM
can-996	214	8	:	:	SYM
can-996	214	9	085103	085103	NUM
can-996	214	10	.	.	PUNCT
can-996	215	1	20	20	NUM
can-996	215	2	.	.	PUNCT
can-996	215	3	cakmak	cakmak	PROPN
can-996	215	4	e	e	NOUN
can-996	215	5	,	,	PUNCT
can-996	215	6	fang	fang	X
can-996	215	7	x	x	PROPN
can-996	215	8	,	,	PUNCT
can-996	215	9	yildiz	yildiz	PROPN
can-996	215	10	o	o	PROPN
can-996	215	11	,	,	PUNCT
can-996	215	12	et	et	PROPN
can-996	215	13	al	al	PROPN
can-996	215	14	.	.	PROPN
can-996	216	1	carbon	carbon	NOUN
can-996	216	2	nanotube	nanotube	NOUN
can-996	216	3	sheet	sheet	NOUN
can-996	216	4	electrodes	electrode	NOUN
can-996	216	5	for	for	ADP
can-996	216	6	anisotropic	anisotropic	NOUN
can-996	216	7	actuation	actuation	NOUN
can-996	216	8	of	of	ADP
can-996	216	9	dielectric	dielectric	ADJ
can-996	216	10	elastomers	elastomer	NOUN
can-996	216	11	.	.	PUNCT
can-996	217	1	carbon	carbon	NOUN
can-996	217	2	2015	2015	NUM
can-996	217	3	;	;	PUNCT
can-996	217	4	89	89	NUM
can-996	217	5	:	:	PUNCT
can-996	217	6	113–120	113–120	NUM
can-996	217	7	.	.	NOUN
can-996	217	8	21	21	NUM
can-996	217	9	.	.	PUNCT
can-996	218	1	park	park	PROPN
can-996	218	2	s	s	PROPN
can-996	218	3	,	,	PUNCT
can-996	218	4	park	park	PROPN
can-996	218	5	j	j	PROPN
can-996	218	6	,	,	PUNCT
can-996	218	7	jo	jo	PROPN
can-996	219	1	i	i	PROPN
can-996	219	2	,	,	PUNCT
can-996	219	3	et	et	PROPN
can-996	219	4	al	al	PROPN
can-996	219	5	.	.	PROPN
can-996	220	1	in	in	ADP
can-996	220	2	situ	situ	ADJ
can-996	220	3	hybridization	hybridization	NOUN
can-996	220	4	of	of	ADP
can-996	220	5	carbon	carbon	NOUN
can-996	220	6	nanotubes	nanotube	NOUN
can-996	220	7	with	with	ADP
can-996	220	8	bacterial	bacterial	ADJ
can-996	220	9	cellulose	cellulose	NOUN
can-996	220	10	for	for	ADP
can-996	220	11	three	three	NUM
can-996	220	12	-	-	PUNCT
can-996	220	13	dimensional	dimensional	ADJ
can-996	220	14	hybrid	hybrid	ADJ
can-996	220	15	bioscaffolds	bioscaffold	NOUN
can-996	220	16	.	.	PUNCT
can-996	221	1	biomaterials	biomaterial	NOUN
can-996	221	2	2015	2015	NUM
can-996	221	3	;	;	PUNCT
can-996	221	4	58	58	NUM
can-996	221	5	:	:	PUNCT
can-996	221	6	93–102	93–102	NUM
can-996	221	7	.	.	PUNCT
can-996	222	1	22	22	NUM
can-996	222	2	.	.	PUNCT
can-996	223	1	mao	mao	PROPN
can-996	224	1	h	h	NOUN
can-996	224	2	,	,	PUNCT
can-996	224	3	kawazoe	kawazoe	PROPN
can-996	224	4	n	n	PROPN
can-996	224	5	,	,	PUNCT
can-996	224	6	chen	chen	PROPN
can-996	224	7	g.	g.	PROPN
can-996	224	8	cell	cell	PROPN
can-996	224	9	response	response	NOUN
can-996	224	10	to	to	ADP
can-996	224	11	single	single	ADJ
can-996	224	12	-	-	PUNCT
can-996	224	13	walled	wall	VERB
can-996	224	14	carbon	carbon	NOUN
can-996	224	15	nanotubes	nanotube	NOUN
can-996	224	16	in	in	ADP
can-996	224	17	hybrid	hybrid	ADJ
can-996	224	18	porous	porous	ADJ
can-996	224	19	collagen	collagen	NOUN
can-996	224	20	sponges	sponge	NOUN
can-996	224	21	.	.	PUNCT
can-996	225	1	colloids	colloid	NOUN
can-996	225	2	and	and	CCONJ
can-996	225	3	surfaces	surface	NOUN
can-996	225	4	b	b	NUM
can-996	225	5	:	:	PUNCT
can-996	225	6	biointerfaces	biointerface	NOUN
can-996	225	7	2015	2015	NUM
can-996	225	8	;	;	PUNCT
can-996	225	9	126	126	NUM
can-996	225	10	:	:	PUNCT
can-996	225	11	63–69	63–69	NUM
can-996	225	12	.	.	NOUN
can-996	225	13	23	23	NUM
can-996	225	14	.	.	PUNCT
can-996	226	1	sung	sung	PROPN
can-996	226	2	sj	sj	PROPN
can-996	226	3	,	,	PUNCT
can-996	226	4	kim	kim	PROPN
can-996	226	5	t	t	PROPN
can-996	226	6	,	,	PUNCT
can-996	226	7	yang	yang	PROPN
can-996	226	8	sj	sj	PROPN
can-996	226	9	,	,	PUNCT
can-996	226	10	et	et	PROPN
can-996	226	11	al	al	PROPN
can-996	226	12	.	.	PUNCT
can-996	227	1	new	new	ADJ
can-996	227	2	insights	insight	NOUN
can-996	227	3	into	into	ADP
can-996	227	4	the	the	DET
can-996	227	5	oxidation	oxidation	NOUN
can-996	227	6	of	of	ADP
can-996	227	7	single	single	ADJ
can-996	227	8	-	-	PUNCT
can-996	227	9	walled	wall	VERB
can-996	227	10	carbon	carbon	NOUN
can-996	227	11	nanotubes	nanotube	NOUN
can-996	227	12	for	for	ADP
can-996	227	13	the	the	DET
can-996	227	14	fabrication	fabrication	NOUN
can-996	227	15	of	of	ADP
can-996	227	16	transparent	transparent	ADJ
can-996	227	17	conductive	conductive	ADJ
can-996	227	18	films	film	NOUN
can-996	227	19	.	.	PUNCT
can-996	228	1	carbon	carbon	NOUN
can-996	228	2	2015	2015	NUM
can-996	228	3	;	;	PUNCT
can-996	228	4	81	81	NUM
can-996	228	5	:	:	PUNCT
can-996	228	6	525–534	525–534	NUM
can-996	228	7	.	.	PUNCT
can-996	229	1	24	24	NUM
can-996	229	2	.	.	PUNCT
can-996	230	1	zhang	zhang	PROPN
can-996	230	2	z	z	PROPN
can-996	230	3	,	,	PUNCT
can-996	230	4	geng	geng	PROPN
can-996	230	5	h	h	PROPN
can-996	230	6	,	,	PUNCT
can-996	230	7	wang	wang	PROPN
can-996	230	8	y	y	PROPN
can-996	230	9	,	,	PUNCT
can-996	230	10	et	et	PROPN
can-996	230	11	al	al	PROPN
can-996	230	12	.	.	PUNCT
can-996	230	13	temperature	temperature	NOUN
can-996	230	14	and	and	CCONJ
can-996	230	15	voltage	voltage	NOUN
can-996	230	16	dependent	dependent	ADJ
can-996	230	17	current	current	ADJ
can-996	230	18	–	–	PUNCT
can-996	230	19	voltage	voltage	NOUN
can-996	230	20	behavior	behavior	NOUN
can-996	230	21	of	of	ADP
can-996	230	22	single	single	ADJ
can-996	230	23	-	-	PUNCT
can-996	230	24	walled	wall	VERB
can-996	230	25	carbon	carbon	NOUN
can-996	230	26	nanotube	nanotube	VERB
can-996	230	27	transparent	transparent	ADJ
can-996	230	28	conducting	conducting	NOUN
can-996	230	29	films	film	NOUN
can-996	230	30	.	.	PUNCT
can-996	231	1	applied	apply	VERB
can-996	231	2	surface	surface	NOUN
can-996	231	3	science	science	NOUN
can-996	231	4	2015	2015	NUM
can-996	231	5	;	;	PUNCT
can-996	231	6	355	355	NUM
can-996	231	7	:	:	SYM
can-996	231	8	1201	1201	NUM
can-996	231	9	–	–	PUNCT
can-996	231	10	1205	1205	NUM
can-996	231	11	.	.	PUNCT
can-996	232	1	25	25	NUM
can-996	232	2	.	.	PUNCT
can-996	232	3	raïssi	raïssi	PROPN
can-996	232	4	m	m	PROPN
can-996	232	5	,	,	PUNCT
can-996	232	6	vignau	vignau	PROPN
can-996	232	7	l	l	NOUN
can-996	232	8	,	,	PUNCT
can-996	232	9	cloutet	cloutet	NOUN
can-996	232	10	e	e	NOUN
can-996	232	11	,	,	PUNCT
can-996	232	12	et	et	PROPN
can-996	232	13	al	al	PROPN
can-996	232	14	.	.	PROPN
can-996	232	15	soluble	soluble	ADJ
can-996	232	16	carbon	carbon	NOUN
can-996	232	17	nanotubes	nanotube	NOUN
can-996	232	18	/	/	SYM
can-996	232	19	phthalocyanines	phthalocyanine	NOUN
can-996	232	20	transparent	transparent	ADJ
can-996	232	21	electrode	electrode	NOUN
can-996	232	22	and	and	CCONJ
can-996	232	23	interconnection	interconnection	NOUN
can-996	232	24	layers	layer	NOUN
can-996	232	25	for	for	ADP
can-996	232	26	flexible	flexible	ADJ
can-996	232	27	inverted	inverted	ADJ
can-996	232	28	polymer	polymer	NOUN
can-996	232	29	tandem	tandem	NOUN
can-996	232	30	solar	solar	ADJ
can-996	232	31	cells	cell	NOUN
can-996	232	32	.	.	PUNCT
can-996	233	1	organic	organic	ADJ
can-996	233	2	electronics	electronic	NOUN
can-996	233	3	2015	2015	NUM
can-996	233	4	;	;	PUNCT
can-996	233	5	21	21	NUM
can-996	233	6	:	:	PUNCT
can-996	233	7	86–91	86–91	NUM
can-996	233	8	.	.	NOUN
can-996	233	9	26	26	NUM
can-996	233	10	.	.	PUNCT
can-996	234	1	rowell	rowell	PROPN
can-996	234	2	mw	mw	PROPN
can-996	234	3	,	,	PUNCT
can-996	234	4	topinka	topinka	PROPN
can-996	234	5	ma	ma	PROPN
can-996	234	6	,	,	PUNCT
can-996	234	7	mcgehee	mcgehee	PROPN
can-996	234	8	md	md	PROPN
can-996	234	9	,	,	PUNCT
can-996	234	10	et	et	PROPN
can-996	234	11	al	al	PROPN
can-996	234	12	.	.	PUNCT
can-996	235	1	organic	organic	ADJ
can-996	235	2	solar	solar	ADJ
can-996	235	3	cells	cell	NOUN
can-996	235	4	with	with	ADP
can-996	235	5	carbon	carbon	NOUN
can-996	235	6	nanotube	nanotube	NOUN
can-996	235	7	network	network	NOUN
can-996	235	8	electrodes	electrode	NOUN
can-996	235	9	.	.	PUNCT
can-996	236	1	applied	apply	VERB
can-996	236	2	physics	physics	NOUN
can-996	236	3	letters	letter	NOUN
can-996	236	4	2006	2006	NUM
can-996	236	5	;	;	PUNCT
can-996	236	6	88	88	NUM
can-996	236	7	:	:	SYM
can-996	236	8	233506	233506	NUM
can-996	236	9	.	.	PUNCT
can-996	237	1	27	27	NUM
can-996	237	2	.	.	PUNCT
can-996	238	1	kahn	kahn	PROPN
can-996	238	2	be	be	VERB
can-996	238	3	.	.	PUNCT
can-996	239	1	patterning	pattern	VERB
can-996	239	2	processes	process	NOUN
can-996	239	3	for	for	ADP
can-996	239	4	flexible	flexible	ADJ
can-996	239	5	electronics	electronic	NOUN
can-996	239	6	.	.	PUNCT
can-996	240	1	proceedings	proceeding	NOUN
can-996	240	2	of	of	ADP
can-996	240	3	the	the	DET
can-996	240	4	ieee	ieee	NOUN
can-996	240	5	2015	2015	NUM
can-996	240	6	;	;	PUNCT
can-996	240	7	103	103	NUM
can-996	240	8	:	:	PUNCT
can-996	240	9	497–517	497–517	NUM
can-996	240	10	.	.	PUNCT
can-996	241	1	28	28	NUM
can-996	241	2	.	.	PUNCT
can-996	242	1	engel	engel	PROPN
can-996	242	2	m	m	PROPN
can-996	242	3	,	,	PUNCT
can-996	242	4	steiner	steiner	PROPN
can-996	242	5	m	m	PROPN
can-996	242	6	,	,	PUNCT
can-996	242	7	seo	seo	PROPN
can-996	242	8	jwt	jwt	PROPN
can-996	242	9	,	,	PUNCT
can-996	242	10	et	et	PROPN
can-996	242	11	al	al	PROPN
can-996	242	12	.	.	PUNCT
can-996	242	13	hot	hot	ADJ
can-996	242	14	spot	spot	NOUN
can-996	242	15	dynamics	dynamic	NOUN
can-996	242	16	in	in	ADP
can-996	242	17	carbon	carbon	NOUN
can-996	242	18	nanotube	nanotube	NOUN
can-996	242	19	array	array	NOUN
can-996	242	20	devices	device	NOUN
can-996	242	21	.	.	PUNCT
can-996	243	1	nano	nano	NOUN
can-996	243	2	letters	letter	NOUN
can-996	243	3	2015	2015	NUM
can-996	243	4	;	;	PUNCT
can-996	243	5	15(3	15(3	NUM
can-996	243	6	):	):	PUNCT
can-996	243	7	2127–2131	2127–2131	NUM
can-996	243	8	.	.	PUNCT
can-996	243	9	29	29	NUM
can-996	243	10	.	.	PUNCT
can-996	244	1	bottacchi	bottacchi	PROPN
can-996	244	2	f	f	PROPN
can-996	244	3	,	,	PUNCT
can-996	244	4	petti	petti	PROPN
can-996	244	5	l	l	PROPN
can-996	244	6	,	,	PUNCT
can-996	244	7	späth	späth	ADJ
can-996	244	8	f	f	PROPN
can-996	244	9	,	,	PUNCT
can-996	244	10	et	et	PROPN
can-996	244	11	al	al	PROPN
can-996	244	12	.	.	PUNCT
can-996	244	13	polymer	polymer	NOUN
can-996	244	14	-	-	PUNCT
can-996	244	15	sorted	sort	VERB
can-996	244	16	(	(	PUNCT
can-996	244	17	6	6	NUM
can-996	244	18	,	,	PUNCT
can-996	244	19	5	5	NUM
can-996	244	20	)	)	PUNCT
can-996	244	21	single	single	ADJ
can-996	244	22	-	-	PUNCT
can-996	244	23	walled	wall	VERB
can-996	244	24	carbon	carbon	NOUN
can-996	244	25	nanotubes	nanotube	NOUN
can-996	244	26	for	for	ADP
can-996	244	27	solution	solution	NOUN
can-996	244	28	-	-	PUNCT
can-996	244	29	processed	process	VERB
can-996	244	30	low	low	ADJ
can-996	244	31	-	-	PUNCT
can-996	244	32	voltage	voltage	NOUN
can-996	244	33	flexible	flexible	ADJ
can-996	244	34	microelectronics	microelectronic	NOUN
can-996	244	35	.	.	PUNCT
can-996	245	1	applied	apply	VERB
can-996	245	2	physics	physics	NOUN
can-996	245	3	letters	letter	NOUN
can-996	245	4	2015	2015	NUM
can-996	245	5	;	;	PUNCT
can-996	245	6	106(19	106(19	NUM
can-996	245	7	):	):	PUNCT
can-996	245	8	193302	193302	NUM
can-996	245	9	.	.	PUNCT
can-996	246	1	30	30	NUM
can-996	246	2	.	.	PUNCT
can-996	246	3	javey	javey	PROPN
can-996	246	4	a	a	PROPN
can-996	246	5	,	,	PUNCT
can-996	246	6	guo	guo	PROPN
can-996	246	7	j	j	PROPN
can-996	246	8	,	,	PUNCT
can-996	246	9	wang	wang	PROPN
can-996	246	10	q	q	PROPN
can-996	246	11	,	,	PUNCT
can-996	246	12	et	et	PROPN
can-996	246	13	al	al	PROPN
can-996	246	14	.	.	PUNCT
can-996	246	15	ballistic	ballistic	ADJ
can-996	246	16	carbon	carbon	NOUN
can-996	246	17	nanotube	nanotube	ADJ
can-996	246	18	field	field	NOUN
can-996	246	19	-	-	PUNCT
can-996	246	20	effect	effect	NOUN
can-996	246	21	transistors	transistor	NOUN
can-996	246	22	.	.	PUNCT
can-996	247	1	nature	nature	NOUN
can-996	247	2	2003	2003	NUM
can-996	247	3	;	;	PUNCT
can-996	247	4	424(6949	424(6949	NUM
can-996	247	5	):	):	PUNCT
can-996	247	6	654–657	654–657	NUM
can-996	247	7	.	.	PUNCT
can-996	248	1	31	31	NUM
can-996	248	2	.	.	PUNCT
can-996	248	3	sazonova	sazonova	PROPN
can-996	248	4	v	v	ADP
can-996	248	5	,	,	PUNCT
can-996	248	6	yaish	yaish	PROPN
can-996	248	7	y	y	PROPN
can-996	248	8	,	,	PUNCT
can-996	248	9	üstünel	üstünel	NOUN
can-996	248	10	h	h	NOUN
can-996	248	11	,	,	PUNCT
can-996	248	12	et	et	PROPN
can-996	248	13	al	al	PROPN
can-996	248	14	.	.	PUNCT
can-996	249	1	a	a	DET
can-996	249	2	tunable	tunable	ADJ
can-996	249	3	carbon	carbon	NOUN
can-996	249	4	nanotube	nanotube	VERB
can-996	249	5	electromechanical	electromechanical	ADJ
can-996	249	6	oscillator	oscillator	NOUN
can-996	249	7	.	.	PUNCT
can-996	250	1	nature	nature	NOUN
can-996	250	2	2004	2004	NUM
can-996	250	3	;	;	PUNCT
can-996	250	4	431(7006	431(7006	NUM
can-996	250	5	):	):	PUNCT
can-996	250	6	284–287	284–287	NUM
can-996	250	7	.	.	PUNCT
can-996	251	1	32	32	NUM
can-996	251	2	.	.	PUNCT
can-996	251	3	xu	xu	PROPN
can-996	252	1	x	x	PROPN
can-996	252	2	,	,	PUNCT
can-996	252	3	zhai	zhai	PROPN
can-996	252	4	j	j	PROPN
can-996	252	5	,	,	PUNCT
can-996	252	6	chen	chen	PROPN
can-996	252	7	y	y	PROPN
can-996	252	8	,	,	PUNCT
can-996	252	9	et	et	PROPN
can-996	252	10	al	al	PROPN
can-996	252	11	.	.	PUNCT
can-996	252	12	well	well	ADV
can-996	252	13	-	-	PUNCT
can-996	252	14	aligned	align	VERB
can-996	252	15	single	single	ADJ
can-996	252	16	-	-	PUNCT
can-996	252	17	walled	wall	VERB
can-996	252	18	carbon	carbon	NOUN
can-996	252	19	nanotubes	nanotube	NOUN
can-996	252	20	for	for	ADP
can-996	252	21	optical	optical	ADJ
can-996	252	22	pulse	pulse	NOUN
can-996	252	23	generation	generation	NOUN
can-996	252	24	and	and	CCONJ
can-996	252	25	laser	laser	NOUN
can-996	252	26	operation	operation	NOUN
can-996	252	27	states	state	NOUN
can-996	252	28	manipulation	manipulation	NOUN
can-996	252	29	.	.	PUNCT
can-996	253	1	carbon	carbon	NOUN
can-996	253	2	2015	2015	NUM
can-996	253	3	;	;	PUNCT
can-996	253	4	95	95	NUM
can-996	253	5	:	:	PUNCT
can-996	253	6	84–90	84–90	NUM
can-996	253	7	.	.	PUNCT
can-996	254	1	33	33	NUM
can-996	254	2	.	.	PUNCT
can-996	255	1	irita	irita	PROPN
can-996	255	2	m	m	PROPN
can-996	255	3	,	,	PUNCT
can-996	255	4	homma	homma	PROPN
can-996	255	5	y.	y.	PROPN
can-996	255	6	field	field	PROPN
can-996	255	7	emission	emission	NOUN
can-996	255	8	from	from	ADP
can-996	255	9	diameter‐	diameter‐	ADV
can-996	255	10	defined	define	VERB
can-996	255	11	single‐walled	single‐walle	VERB
can-996	255	12	carbon	carbon	NOUN
can-996	255	13	nanotubes	nanotube	NOUN
can-996	255	14	.	.	PUNCT
can-996	256	1	surface	surface	NOUN
can-996	256	2	and	and	CCONJ
can-996	256	3	interface	interface	NOUN
can-996	256	4	analysis	analysis	NOUN
can-996	256	5	2014	2014	NUM
can-996	256	6	;	;	PUNCT
can-996	256	7	46(12	46(12	PROPN
can-996	256	8	-	-	SYM
can-996	256	9	13	13	NUM
can-996	256	10	):	):	PUNCT
can-996	256	11	1282–1285	1282–1285	NUM
can-996	256	12	.	.	PUNCT
can-996	257	1	34	34	NUM
can-996	257	2	.	.	PUNCT
can-996	258	1	payne	payne	PROPN
can-996	258	2	mc	mc	PROPN
can-996	258	3	,	,	PUNCT
can-996	258	4	teter	teter	PROPN
can-996	258	5	mp	mp	PROPN
can-996	258	6	,	,	PUNCT
can-996	258	7	allan	allan	PROPN
can-996	258	8	dc	dc	PROPN
can-996	258	9	,	,	PUNCT
can-996	258	10	et	et	PROPN
can-996	258	11	al	al	PROPN
can-996	258	12	.	.	PROPN
can-996	258	13	iterative	iterative	PROPN
can-996	258	14	minimization	minimization	NOUN
can-996	258	15	techniques	technique	NOUN
can-996	258	16	for	for	ADP
can-996	258	17	ab	ab	PROPN
can-996	258	18	initio	initio	PROPN
can-996	258	19	total	total	ADJ
can-996	258	20	-	-	PUNCT
can-996	258	21	energy	energy	NOUN
can-996	258	22	calculations	calculation	NOUN
can-996	258	23	:	:	PUNCT
can-996	258	24	molecular	molecular	ADJ
can-996	258	25	-	-	PUNCT
can-996	258	26	dynamics	dynamic	NOUN
can-996	258	27	and	and	CCONJ
can-996	258	28	conjugate	conjugate	ADJ
can-996	258	29	gradients	gradient	NOUN
can-996	258	30	.	.	PUNCT
can-996	259	1	reviews	review	NOUN
can-996	259	2	of	of	ADP
can-996	259	3	modern	modern	ADJ
can-996	259	4	physics	physic	NOUN
can-996	259	5	1992	1992	NUM
can-996	259	6	;	;	PUNCT
can-996	259	7	64	64	NUM
can-996	259	8	:	:	SYM
can-996	259	9	1045–1097	1045–1097	NUM
can-996	259	10	.	.	PUNCT
can-996	259	11	35	35	NUM
can-996	259	12	.	.	PUNCT
can-996	260	1	hohenberg	hohenberg	PROPN
can-996	260	2	p	p	NOUN
can-996	260	3	,	,	PUNCT
can-996	260	4	kohn	kohn	PROPN
can-996	260	5	w.	w.	PROPN
can-996	260	6	inhomogeneous	inhomogeneous	PROPN
can-996	260	7	electron	electron	NOUN
can-996	260	8	gas	gas	NOUN
can-996	260	9	.	.	PUNCT
can-996	261	1	physics	physics	PROPN
can-996	261	2	review	review	PROPN
can-996	261	3	1964	1964	NUM
can-996	261	4	;	;	PUNCT
can-996	261	5	136	136	NUM
can-996	261	6	:	:	PUNCT
can-996	261	7	b864	b864	NUM
can-996	261	8	–	–	PUNCT
can-996	262	1	b871	b871	PROPN
can-996	262	2	.	.	PROPN
can-996	263	1	36	36	NUM
can-996	263	2	.	.	PUNCT
can-996	264	1	kohn	kohn	PROPN
can-996	264	2	w	w	PROPN
can-996	264	3	,	,	PUNCT
can-996	264	4	sham	sham	PROPN
can-996	264	5	lj	lj	PROPN
can-996	264	6	.	.	PUNCT
can-996	264	7	self	self	NOUN
can-996	264	8	-	-	PUNCT
can-996	264	9	consistent	consistent	ADJ
can-996	264	10	equations	equation	NOUN
can-996	264	11	including	include	VERB
can-996	264	12	exchange	exchange	NOUN
can-996	264	13	and	and	CCONJ
can-996	264	14	correlation	correlation	NOUN
can-996	264	15	effects	effect	NOUN
can-996	264	16	.	.	PUNCT
can-996	265	1	physical	physical	ADJ
can-996	265	2	review	review	NOUN
can-996	265	3	journals	journal	NOUN
can-996	265	4	archive	archive	NOUN
can-996	265	5	1965	1965	NUM
can-996	265	6	;	;	PUNCT
can-996	265	7	140	140	NUM
can-996	265	8	,	,	PUNCT
can-996	265	9	a1133	a1133	PROPN
can-996	265	10	–	–	PUNCT
can-996	265	11	a1138	a1138	PROPN
can-996	265	12	.	.	PROPN
can-996	265	13	37	37	NUM
can-996	265	14	.	.	PUNCT
can-996	266	1	perdew	perdew	PROPN
can-996	266	2	jp	jp	PROPN
can-996	266	3	,	,	PUNCT
can-996	266	4	zunger	zunger	NOUN
can-996	266	5	a.	a.	NOUN
can-996	266	6	self	self	NOUN
can-996	266	7	-	-	PUNCT
can-996	266	8	interaction	interaction	NOUN
can-996	266	9	correction	correction	NOUN
can-996	266	10	to	to	ADP
can-996	266	11	density	density	NOUN
can-996	266	12	-	-	PUNCT
can-996	266	13	functional	functional	ADJ
can-996	266	14	approximations	approximation	NOUN
can-996	266	15	for	for	ADP
can-996	266	16	many	many	ADJ
can-996	266	17	-	-	PUNCT
can-996	266	18	electron	electron	NOUN
can-996	266	19	systems	system	NOUN
can-996	266	20	.	.	PUNCT
can-996	267	1	physics	physics	PROPN
can-996	267	2	review	review	PROPN
can-996	267	3	b	b	PROPN
can-996	267	4	1981	1981	NUM
can-996	267	5	;	;	PUNCT
can-996	267	6	23	23	NUM
can-996	267	7	:	:	SYM
can-996	267	8	5048–5079	5048–5079	NUM
can-996	267	9	.	.	NOUN
can-996	267	10	38	38	NUM
can-996	267	11	.	.	PUNCT
can-996	268	1	ceperley	ceperley	PROPN
can-996	268	2	dm	dm	PROPN
can-996	268	3	,	,	PUNCT
can-996	268	4	alder	alder	NOUN
can-996	268	5	bj	bj	NOUN
can-996	268	6	.	.	PUNCT
can-996	269	1	ground	ground	NOUN
can-996	269	2	state	state	NOUN
can-996	269	3	of	of	ADP
can-996	269	4	the	the	DET
can-996	269	5	electron	electron	NOUN
can-996	269	6	46	46	NUM
can-996	269	7	gas	gas	NOUN
can-996	269	8	by	by	ADP
can-996	269	9	a	a	DET
can-996	269	10	stochastic	stochastic	ADJ
can-996	269	11	method	method	NOUN
can-996	269	12	.	.	PUNCT
can-996	270	1	physical	physical	ADJ
can-996	270	2	review	review	NOUN
can-996	270	3	letters	letter	NOUN
can-996	270	4	1980	1980	NUM
can-996	270	5	;	;	PUNCT
can-996	270	6	45	45	NUM
can-996	270	7	:	:	PUNCT
can-996	270	8	566–569	566–569	NUM
can-996	270	9	.	.	NOUN
can-996	270	10	39	39	NUM
can-996	270	11	.	.	PUNCT
can-996	271	1	3gunnarsson	3gunnarsson	NUM
can-996	271	2	o	o	NOUN
can-996	271	3	,	,	PUNCT
can-996	271	4	lundqvist	lundqvist	PROPN
can-996	271	5	bi	bi	PROPN
can-996	271	6	.	.	PROPN
can-996	271	7	exchange	exchange	NOUN
can-996	271	8	and	and	CCONJ
can-996	271	9	correlation	correlation	NOUN
can-996	271	10	in	in	ADP
can-996	271	11	atoms	atom	NOUN
can-996	271	12	,	,	PUNCT
can-996	271	13	molecules	molecule	NOUN
can-996	271	14	,	,	PUNCT
can-996	271	15	and	and	CCONJ
can-996	271	16	solids	solid	NOUN
can-996	271	17	by	by	ADP
can-996	271	18	the	the	DET
can-996	271	19	spin	spin	NOUN
can-996	271	20	-	-	PUNCT
can-996	271	21	density	density	NOUN
can-996	271	22	-	-	PUNCT
can-996	271	23	functional	functional	ADJ
can-996	271	24	formalism	formalism	NOUN
can-996	271	25	.	.	PUNCT
can-996	272	1	physics	physics	PROPN
can-996	272	2	review	review	PROPN
can-996	272	3	b	b	PROPN
can-996	272	4	1976	1976	NUM
can-996	272	5	;	;	PUNCT
can-996	272	6	13	13	NUM
can-996	272	7	:	:	SYM
can-996	272	8	4274–4298	4274–4298	NUM
can-996	272	9	.	.	PUNCT
can-996	272	10	40	40	NUM
can-996	272	11	.	.	PUNCT
can-996	273	1	perdew	perdew	PROPN
can-996	273	2	jp	jp	PROPN
can-996	273	3	,	,	PUNCT
can-996	273	4	wang	wang	PROPN
can-996	273	5	y.	y.	PROPN
can-996	273	6	accurate	accurate	ADJ
can-996	273	7	and	and	CCONJ
can-996	273	8	simple	simple	ADJ
can-996	273	9	analytic	analytic	ADJ
can-996	273	10	representation	representation	NOUN
can-996	273	11	of	of	ADP
can-996	273	12	the	the	DET
can-996	273	13	electron	electron	NOUN
can-996	273	14	-	-	PUNCT
can-996	273	15	gas	gas	NOUN
can-996	273	16	correlation	correlation	NOUN
can-996	273	17	energy	energy	NOUN
can-996	273	18	.	.	PUNCT
can-996	274	1	physics	physics	PROPN
can-996	274	2	review	review	PROPN
can-996	274	3	b	b	PROPN
can-996	274	4	1992	1992	NUM
can-996	274	5	;	;	PUNCT
can-996	274	6	45	45	NUM
can-996	274	7	:	:	SYM
can-996	274	8	13244–13249	13244–13249	NUM
can-996	274	9	.	.	PROPN
can-996	274	10	41	41	NUM
can-996	274	11	.	.	PUNCT
can-996	275	1	perdew	perdew	PROPN
can-996	275	2	jp	jp	PROPN
can-996	275	3	,	,	PUNCT
can-996	275	4	burke	burke	PROPN
can-996	275	5	k	k	PROPN
can-996	275	6	,	,	PUNCT
can-996	275	7	ernzerhof	ernzerhof	NOUN
can-996	275	8	m.	m.	NOUN
can-996	275	9	generalized	generalize	VERB
can-996	275	10	gradient	gradient	NOUN
can-996	275	11	approximation	approximation	NOUN
can-996	275	12	made	make	VERB
can-996	275	13	simple	simple	ADJ
can-996	275	14	.	.	PUNCT
can-996	276	1	physical	physical	ADJ
can-996	276	2	review	review	NOUN
can-996	276	3	letters	letter	NOUN
can-996	276	4	1995	1995	NUM
can-996	276	5	;	;	PUNCT
can-996	276	6	77	77	NUM
can-996	276	7	:	:	SYM
can-996	276	8	3865–3868	3865–3868	NUM
can-996	276	9	.	.	PUNCT
can-996	276	10	42	42	NUM
can-996	276	11	.	.	PUNCT
can-996	277	1	tao	tao	PROPN
can-996	277	2	j	j	PROPN
can-996	277	3	,	,	PUNCT
can-996	277	4	perdew	perdew	PROPN
can-996	277	5	jp	jp	PROPN
can-996	277	6	,	,	PUNCT
can-996	277	7	staroverov	staroverov	PROPN
can-996	277	8	vn	vn	PROPN
can-996	277	9	,	,	PUNCT
can-996	277	10	et	et	PROPN
can-996	277	11	al	al	PROPN
can-996	277	12	.	.	PUNCT
can-996	277	13	climbing	climb	VERB
can-996	277	14	the	the	DET
can-996	277	15	density	density	NOUN
can-996	277	16	functional	functional	ADJ
can-996	277	17	ladder	ladder	NOUN
can-996	277	18	:	:	PUNCT
can-996	277	19	non	non	ADJ
can-996	277	20	-	-	ADJ
can-996	277	21	empirical	empirical	ADJ
can-996	277	22	meta	meta	ADJ
can-996	277	23	-	-	PUNCT
can-996	277	24	generalized	generalize	VERB
can-996	277	25	gradient	gradient	NOUN
can-996	277	26	approximation	approximation	NOUN
can-996	277	27	designed	design	VERB
can-996	277	28	for	for	ADP
can-996	277	29	molecules	molecule	NOUN
can-996	277	30	and	and	CCONJ
can-996	277	31	solids	solid	NOUN
can-996	277	32	.	.	PUNCT
can-996	278	1	physical	physical	ADJ
can-996	278	2	review	review	NOUN
can-996	278	3	letters	letter	NOUN
can-996	278	4	2003	2003	NUM
can-996	278	5	;	;	PUNCT
can-996	278	6	91	91	NUM
can-996	278	7	:	:	SYM
can-996	278	8	146401	146401	NUM
can-996	278	9	.	.	PUNCT
can-996	279	1	43	43	NUM
can-996	279	2	.	.	PUNCT
can-996	280	1	martin	martin	PROPN
can-996	280	2	r.	r.	PROPN
can-996	280	3	electronic	electronic	ADJ
can-996	280	4	structure	structure	NOUN
can-996	280	5	:	:	PUNCT
can-996	280	6	basic	basic	ADJ
can-996	280	7	theory	theory	NOUN
can-996	280	8	and	and	CCONJ
can-996	280	9	practical	practical	ADJ
can-996	280	10	methods	method	NOUN
can-996	280	11	.	.	PUNCT
can-996	281	1	cambridge	cambridge	PROPN
can-996	281	2	,	,	PUNCT
can-996	281	3	uk	uk	PROPN
can-996	281	4	:	:	PUNCT
can-996	281	5	cambridge	cambridge	PROPN
can-996	281	6	university	university	PROPN
can-996	281	7	press	press	NOUN
can-996	281	8	;	;	PUNCT
can-996	281	9	2004	2004	NUM
can-996	281	10	.	.	PUNCT
can-996	282	1	44	44	NUM
can-996	282	2	.	.	PUNCT
can-996	283	1	clark	clark	PROPN
can-996	283	2	sj	sj	PROPN
can-996	283	3	,	,	PUNCT
can-996	283	4	segall	segall	PROPN
can-996	283	5	md	md	PROPN
can-996	283	6	,	,	PUNCT
can-996	283	7	pickard	pickard	PROPN
can-996	283	8	cj	cj	PROPN
can-996	283	9	,	,	PUNCT
can-996	283	10	et	et	PROPN
can-996	283	11	al	al	PROPN
can-996	283	12	.	.	PUNCT
can-996	284	1	first	first	ADJ
can-996	284	2	principles	principle	NOUN
can-996	284	3	methods	method	NOUN
can-996	284	4	using	use	VERB
can-996	284	5	castep	castep	NOUN
can-996	284	6	.	.	PUNCT
can-996	285	1	zeitschrift	zeitschrift	PROPN
can-996	285	2	für	für	PROPN
can-996	285	3	kristallographie	kristallographie	PROPN
can-996	285	4	—	—	PUNCT
can-996	285	5	crystalline	crystalline	NOUN
can-996	285	6	materials	material	NOUN
can-996	285	7	2005	2005	NUM
can-996	285	8	;	;	PUNCT
can-996	285	9	220(5	220(5	NUM
can-996	285	10	-	-	SYM
can-996	285	11	6	6	NUM
can-996	285	12	):	):	PUNCT
can-996	285	13	567–570	567–570	NUM
can-996	285	14	.	.	PUNCT
can-996	286	1	45	45	NUM
can-996	286	2	.	.	PUNCT
can-996	286	3	blum	blum	PROPN
can-996	286	4	v	v	PROPN
can-996	286	5	,	,	PUNCT
can-996	286	6	gehrke	gehrke	NOUN
can-996	286	7	r	r	NOUN
can-996	286	8	,	,	PUNCT
can-996	286	9	hanke	hanke	PROPN
can-996	286	10	f	f	PROPN
can-996	286	11	,	,	PUNCT
can-996	286	12	et	et	PROPN
can-996	286	13	al	al	PROPN
can-996	286	14	.	.	PUNCT
can-996	287	1	ab	ab	PROPN
can-996	287	2	initio	initio	PROPN
can-996	287	3	molecular	molecular	ADJ
can-996	287	4	simulations	simulation	NOUN
can-996	287	5	with	with	ADP
can-996	287	6	numeric	numeric	ADJ
can-996	287	7	atom	atom	NOUN
can-996	287	8	-	-	PUNCT
can-996	287	9	centered	center	VERB
can-996	287	10	orbitals	orbital	NOUN
can-996	287	11	.	.	PUNCT
can-996	288	1	computer	computer	NOUN
can-996	288	2	physics	physics	NOUN
can-996	288	3	communications	communication	NOUN
can-996	288	4	2009	2009	NUM
can-996	288	5	;	;	PUNCT
can-996	288	6	180	180	NUM
can-996	288	7	:	:	SYM
can-996	288	8	2175–2196	2175–2196	NUM
can-996	288	9	.	.	PUNCT
can-996	289	1	46	46	NUM
can-996	289	2	.	.	PUNCT
can-996	290	1	kresse	kresse	PROPN
can-996	290	2	g	g	PROPN
can-996	290	3	,	,	PUNCT
can-996	290	4	furthmüller	furthmüller	NOUN
can-996	290	5	j.	j.	PROPN
can-996	290	6	efficient	efficient	ADJ
can-996	290	7	iterative	iterative	NOUN
can-996	290	8	schemes	scheme	NOUN
can-996	290	9	for	for	ADP
can-996	290	10	ab	ab	PROPN
can-996	290	11	initio	initio	PROPN
can-996	290	12	total	total	ADJ
can-996	290	13	-	-	PUNCT
can-996	290	14	energy	energy	NOUN
can-996	290	15	calculations	calculation	NOUN
can-996	290	16	using	use	VERB
can-996	290	17	a	a	DET
can-996	290	18	planewave	planewave	ADJ
can-996	290	19	basis	basis	NOUN
can-996	290	20	set	set	NOUN
can-996	290	21	.	.	PUNCT
can-996	291	1	physics	physics	PROPN
can-996	291	2	review	review	PROPN
can-996	291	3	b	b	PROPN
can-996	291	4	1996	1996	NUM
can-996	291	5	;	;	PUNCT
can-996	291	6	54	54	NUM
can-996	291	7	:	:	SYM
can-996	291	8	11169	11169	NUM
can-996	291	9	–	–	PUNCT
can-996	291	10	11186	11186	NUM
can-996	291	11	.	.	PUNCT
can-996	292	1	47	47	NUM
can-996	292	2	.	.	PUNCT
can-996	293	1	segall	segall	PROPN
can-996	293	2	m	m	PROPN
can-996	293	3	,	,	PUNCT
can-996	293	4	linda	linda	PROPN
can-996	293	5	p	p	PROPN
can-996	293	6	,	,	PUNCT
can-996	293	7	probert	probert	PROPN
can-996	293	8	m	m	PROPN
can-996	293	9	,	,	PUNCT
can-996	293	10	et	et	PROPN
can-996	293	11	al	al	PROPN
can-996	293	12	.	.	PUNCT
can-996	293	13	materials	material	NOUN
can-996	293	14	studio	studio	NOUN
can-996	293	15	castep	castep	NOUN
can-996	293	16	,	,	PUNCT
can-996	293	17	version	version	NOUN
can-996	293	18	2.2	2.2	NUM
can-996	293	19	.	.	PUNCT
can-996	294	1	accelrys	accelrys	PROPN
can-996	294	2	:	:	PUNCT
can-996	294	3	san	san	PROPN
can-996	294	4	diego	diego	PROPN
can-996	294	5	,	,	PUNCT
can-996	294	6	ca	ca	NOUN
can-996	294	7	;	;	PUNCT
can-996	294	8	2002	2002	NUM
can-996	294	9	.	.	PUNCT
can-996	295	1	48	48	NUM
can-996	295	2	.	.	PUNCT
can-996	296	1	matsuda	matsuda	PROPN
can-996	296	2	y	y	PROPN
can-996	296	3	,	,	PUNCT
can-996	296	4	tahir	tahir	PROPN
can-996	296	5	-	-	PUNCT
can-996	296	6	kheli	kheli	PROPN
can-996	296	7	j	j	PROPN
can-996	296	8	,	,	PUNCT
can-996	296	9	goddard	goddard	PROPN
can-996	296	10	iii	iii	PROPN
can-996	296	11	wa	wa	PROPN
can-996	296	12	.	.	PROPN
can-996	296	13	definitive	definitive	ADJ
can-996	296	14	band	band	NOUN
can-996	296	15	gaps	gap	NOUN
can-996	296	16	for	for	ADP
can-996	296	17	single	single	ADJ
can-996	296	18	-	-	PUNCT
can-996	296	19	wall	wall	NOUN
can-996	296	20	carbon	carbon	NOUN
can-996	296	21	nanotubes	nanotube	NOUN
can-996	296	22	.	.	PUNCT
can-996	297	1	the	the	DET
can-996	297	2	journal	journal	NOUN
can-996	297	3	of	of	ADP
can-996	297	4	physical	physical	ADJ
can-996	297	5	chemistry	chemistry	NOUN
can-996	297	6	letters	letter	NOUN
can-996	297	7	2010	2010	NUM
can-996	297	8	;	;	PUNCT
can-996	297	9	1(19	1(19	NUM
can-996	297	10	):	):	PUNCT
can-996	297	11	2946–2950	2946–2950	NUM
can-996	297	12	.	.	PUNCT