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Article: Generalized linear-scaling localized-density-matrix method

TitleGeneralized linear-scaling localized-density-matrix method
Authors
Liang, WYokojima, SChen, G
KeywordsPhysics 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. 110 n. 4, p. 1844-1855 How to Cite?
DOI: http://dx.doi.org/10.1063/1.477872
AbstractA generalized linear scaling localized-density-matrix (LDM) method is developed to adopt the nonorthonormal basis set and retain full Coulomb differential overlap integrals. To examine its validity, the method is employed to evaluate the absorption spectra of polyacetylene oligomers containing up to 500 carbon atoms. The semiempirical Hamiltonian for the π electrons includes explicitly the overlap integrals among the π orbitals, and is determined from the ab initio Hartree-Fock reduced single-electron density matrix. Implementation of the generalized LDM method at the ab initio molecular orbital calculation level is discussed. © 1999 American Institute of Physics.
Persistent Identifierhttp://hdl.handle.net/10722/42026
ISSN
0021-9606
2023 Impact Factor: 3.1
2023 SCImago Journal Rankings: 1.101
ISI Accession Number ID
WOS:000078034900002
References
References in Scopus

 

DC FieldValueLanguage
dc.contributor.authorLiang, Wen_HK
dc.contributor.authorYokojima, Sen_HK
dc.contributor.authorChen, Gen_HK
dc.date.accessioned2007-01-08T02:27:17Z-
dc.date.available2007-01-08T02:27:17Z-
dc.date.issued1999en_HK
dc.identifier.citationJournal of Chemical Physics, 1999, v. 110 n. 4, p. 1844-1855-
dc.identifier.issn0021-9606en_HK
dc.identifier.urihttp://hdl.handle.net/10722/42026-
dc.description.abstractA generalized linear scaling localized-density-matrix (LDM) method is developed to adopt the nonorthonormal basis set and retain full Coulomb differential overlap integrals. To examine its validity, the method is employed to evaluate the absorption spectra of polyacetylene oligomers containing up to 500 carbon atoms. The semiempirical Hamiltonian for the π electrons includes explicitly the overlap integrals among the π orbitals, and is determined from the ab initio Hartree-Fock reduced single-electron density matrix. Implementation of the generalized LDM method at the ab initio molecular orbital calculation level is discussed. © 1999 American Institute of Physics.en_HK
dc.format.extent211755 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. 110 n. 4, p. 1844-1855 and may be found at https://doi.org/10.1063/1.477872-
dc.subjectPhysics chemistryen_HK
dc.titleGeneralized linear-scaling localized-density-matrix methoden_HK
dc.typeArticleen_HK
dc.identifier.openurlhttp://library.hku.hk:4550/resserv?sid=HKU:IR&issn=0021-9606&volume=110&issue=4&spage=1844&epage=1855&date=1999&atitle=Generalized+linear-scaling+localized-density-matrix+methoden_HK
dc.identifier.emailChen, G:ghc@yangtze.hku.hken_HK
dc.identifier.authorityChen, G=rp00671en_HK
dc.description.naturepublished_or_final_versionen_HK
dc.identifier.doi10.1063/1.477872en_HK
dc.identifier.scopuseid_2-s2.0-0000932323en_HK
dc.identifier.hkuros39983-
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-0000932323&selection=ref&src=s&origin=recordpageen_HK
dc.identifier.volume110en_HK
dc.identifier.issue4en_HK
dc.identifier.spage1844en_HK
dc.identifier.epage1855en_HK
dc.identifier.isiWOS:000078034900002-
dc.publisher.placeUnited Statesen_HK
dc.identifier.scopusauthoridLiang, W=7402026799en_HK
dc.identifier.scopusauthoridYokojima, S=6701511038en_HK
dc.identifier.scopusauthoridChen, G=35253368600en_HK
dc.identifier.issnl0021-9606-

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