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Article: Localized-density-matrix method and its application to carbon nanotubes

TitleLocalized-density-matrix method and its application to carbon nanotubes
Authors
Issue Date2000
PublisherAmerican Chemical Society. The Journal's web site is located at http://pubs.acs.org/jpca
Citation
Journal Of Physical Chemistry A, 2000, v. 104 n. 11, p. 2445-2453 How to Cite?
AbstractThe localized-density-matrix method (Yokojima, S.; Chen, G. H. Chem. Phys. Lett. 1998, 292, 379) is employed to simulate the optical responses of very large carbon nanotubes and polyacetylene oligomers containing 10 000 carbon atoms. The Pariser - Parr - Pople Hamiltonian is used to describe the π electrons in these systems, and the time-dependent Hartree - Fock approximation is employed to calculate the linear optical responses. In the calculation, the fast multipole method or the cell multipole method is employed to evaluate the effects of Coulomb interaction. It is illustrated that the computational time scales linearly with the system size for carbon nanotubes while high accuracy is achieved.
Persistent Identifierhttp://hdl.handle.net/10722/167256
ISSN
2015 Impact Factor: 2.883
2015 SCImago Journal Rankings: 1.231
ISI Accession Number ID
References

 

DC FieldValueLanguage
dc.contributor.authorLiang, WZen_US
dc.contributor.authorYokojima, Sen_US
dc.contributor.authorZhou, DHen_US
dc.contributor.authorChen, GHen_US
dc.date.accessioned2012-10-08T03:04:56Z-
dc.date.available2012-10-08T03:04:56Z-
dc.date.issued2000en_US
dc.identifier.citationJournal Of Physical Chemistry A, 2000, v. 104 n. 11, p. 2445-2453en_US
dc.identifier.issn1089-5639en_US
dc.identifier.urihttp://hdl.handle.net/10722/167256-
dc.description.abstractThe localized-density-matrix method (Yokojima, S.; Chen, G. H. Chem. Phys. Lett. 1998, 292, 379) is employed to simulate the optical responses of very large carbon nanotubes and polyacetylene oligomers containing 10 000 carbon atoms. The Pariser - Parr - Pople Hamiltonian is used to describe the π electrons in these systems, and the time-dependent Hartree - Fock approximation is employed to calculate the linear optical responses. In the calculation, the fast multipole method or the cell multipole method is employed to evaluate the effects of Coulomb interaction. It is illustrated that the computational time scales linearly with the system size for carbon nanotubes while high accuracy is achieved.en_US
dc.languageengen_US
dc.publisherAmerican Chemical Society. The Journal's web site is located at http://pubs.acs.org/jpcaen_US
dc.relation.ispartofJournal of Physical Chemistry Aen_US
dc.titleLocalized-density-matrix method and its application to carbon nanotubesen_US
dc.typeArticleen_US
dc.identifier.emailChen, GH:ghc@yangtze.hku.hken_US
dc.identifier.authorityChen, GH=rp00671en_US
dc.description.naturelink_to_subscribed_fulltexten_US
dc.identifier.doi10.1021/jp990818a-
dc.identifier.scopuseid_2-s2.0-0000182602en_US
dc.identifier.hkuros50338-
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-0000182602&selection=ref&src=s&origin=recordpageen_US
dc.identifier.volume104en_US
dc.identifier.issue11en_US
dc.identifier.spage2445en_US
dc.identifier.epage2453en_US
dc.identifier.isiWOS:000086025300038-
dc.publisher.placeUnited Statesen_US
dc.identifier.scopusauthoridLiang, WZ=7402026799en_US
dc.identifier.scopusauthoridYokojima, S=6701511038en_US
dc.identifier.scopusauthoridZhou, DH=7403394756en_US
dc.identifier.scopusauthoridChen, GH=35253368600en_US

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