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Article: Localized-density-matrix, segment-molecular-orbitals and poly(p-phenylenevinylene) aggregates

TitleLocalized-density-matrix, segment-molecular-orbitals and poly(p-phenylenevinylene) aggregates
Authors
KeywordsPhysics chemistry
Physical chemistry
Issue Date1999
PublisherAmerican Institute of Physics. The Journal's web site is located at http://jcp.aip.org/jcp/staff.jsp
Citation
Journal Of Chemical Physics, 1999, v. 111 n. 23, p. 10444-10451 How to Cite?
AbstractThe segment-molecular-orbital representation is developed and incorporated into the recently developed linear-scaling localized-density-matrix method. The entire system is divided into many segments, and the molecular orbitals of all segments form the basis functions of the segment-molecular-orbital representation. Introduction of different cutoff lengths for different segment-molecular-orbitals leads to a drastic reduction of the computational cost. As a result, the modified localized-density-matrix method is employed to investigate the optical responses of large Poly(p-phenylenevinylene) aggregates. In particular, the interchain excitations are studied. The complete neglect of differential overlap in spectroscopy hamiltonian is employed in the calculation. © 1999 American Institute of Physics.
Persistent Identifierhttp://hdl.handle.net/10722/42030
ISSN
2015 Impact Factor: 2.894
2015 SCImago Journal Rankings: 0.959
ISI Accession Number ID
References

 

DC FieldValueLanguage
dc.contributor.authorYokojima, Sen_HK
dc.contributor.authorWang, XJen_HK
dc.contributor.authorZhou, DHen_HK
dc.contributor.authorChen, GHen_HK
dc.date.accessioned2007-01-08T02:27:22Z-
dc.date.available2007-01-08T02:27:22Z-
dc.date.issued1999en_HK
dc.identifier.citationJournal Of Chemical Physics, 1999, v. 111 n. 23, p. 10444-10451en_HK
dc.identifier.issn0021-9606en_HK
dc.identifier.urihttp://hdl.handle.net/10722/42030-
dc.description.abstractThe segment-molecular-orbital representation is developed and incorporated into the recently developed linear-scaling localized-density-matrix method. The entire system is divided into many segments, and the molecular orbitals of all segments form the basis functions of the segment-molecular-orbital representation. Introduction of different cutoff lengths for different segment-molecular-orbitals leads to a drastic reduction of the computational cost. As a result, the modified localized-density-matrix method is employed to investigate the optical responses of large Poly(p-phenylenevinylene) aggregates. In particular, the interchain excitations are studied. The complete neglect of differential overlap in spectroscopy hamiltonian is employed in the calculation. © 1999 American Institute of Physics.en_HK
dc.format.extent322218 bytes-
dc.format.extent5009 bytes-
dc.format.mimetypeapplication/pdf-
dc.format.mimetypetext/plain-
dc.languageengen_HK
dc.publisherAmerican Institute of Physics. The Journal's web site is located at http://jcp.aip.org/jcp/staff.jspen_HK
dc.relation.ispartofJournal of Chemical Physicsen_HK
dc.rightsCreative Commons: Attribution 3.0 Hong Kong License-
dc.rightsJournal of Chemical Physics. Copyright © American Institute of Physics.en_HK
dc.subjectPhysics chemistryen_HK
dc.subjectPhysical chemistryen_HK
dc.titleLocalized-density-matrix, segment-molecular-orbitals and poly(p-phenylenevinylene) aggregatesen_HK
dc.typeArticleen_HK
dc.identifier.openurlhttp://library.hku.hk:4550/resserv?sid=HKU:IR&issn=0021-9606&volume=111&issue=23&spage=10444&epage=10451&date=1999&atitle=Localized-density-matrix,+segment-molecular-orbitals+and+poly(p-phenylenevinylene)+aggregatesen_HK
dc.identifier.emailChen, GH:ghc@yangtze.hku.hken_HK
dc.identifier.authorityChen, GH=rp00671en_HK
dc.description.naturepublished_or_final_versionen_HK
dc.identifier.doi10.1063/1.480432en_HK
dc.identifier.scopuseid_2-s2.0-0001363271en_HK
dc.identifier.hkuros50085-
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-0001363271&selection=ref&src=s&origin=recordpageen_HK
dc.identifier.volume111en_HK
dc.identifier.issue23en_HK
dc.identifier.spage10444en_HK
dc.identifier.epage10451en_HK
dc.identifier.isiWOS:000083927200008-
dc.publisher.placeUnited Statesen_HK
dc.identifier.scopusauthoridYokojima, S=6701511038en_HK
dc.identifier.scopusauthoridWang, XJ=10341267000en_HK
dc.identifier.scopusauthoridZhou, DH=7403394756en_HK
dc.identifier.scopusauthoridChen, GH=35253368600en_HK

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