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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
2017 Impact Factor: 2.843
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. 10444-10451-
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.rightsCopyright 1999 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in Journal of Chemical Physics, 1999, v. 111 n. 23, p. 10444-10451 and may be found at https://doi.org/10.1063/1.480432-
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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