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Article: Reduced density matrix and combined dynamics of electrons and nuclei

TitleReduced density matrix and combined dynamics of electrons and nuclei
Authors
Zhao, YYokojima, SChen, G
KeywordsPhysics chemistry
Issue Date2000
PublisherAmerican Institute of Physics. The Journal's web site is located at http://jcp.aip.org/jcp/staff.jsp
Citation
Journal of Chemical Physics, 2000, v. 113 n. 10, p. 4016-4027 How to Cite?
DOI: http://dx.doi.org/10.1063/1.1288374
AbstractNuclear dynamics is incorporated into density matrix formalism of electronic dynamics. This is applied to molecular systems that contain thousnads of atoms. The Dirac-Frenkel variational principle is used to derive the dynamics of electron and nuclei. The single electron reduced density matrices are used for the electronic degrees of freedom. The Glauber coherent states are used for nuclear degrees of freedom. The formalism is applied to calculate the electron and nuclei dynamics of hydrogen molecules.
Persistent Identifierhttp://hdl.handle.net/10722/42034
ISSN
0021-9606
2021 Impact Factor: 4.304
2020 SCImago Journal Rankings: 1.071
ISI Accession Number ID
WOS:000089034900013
References
References in Scopus

 

DC FieldValueLanguage
dc.contributor.authorZhao, Yen_HK
dc.contributor.authorYokojima, Sen_HK
dc.contributor.authorChen, Gen_HK
dc.date.accessioned2007-01-08T02:27:26Z-
dc.date.available2007-01-08T02:27:26Z-
dc.date.issued2000en_HK
dc.identifier.citationJournal of Chemical Physics, 2000, v. 113 n. 10, p. 4016-4027-
dc.identifier.issn0021-9606en_HK
dc.identifier.urihttp://hdl.handle.net/10722/42034-
dc.description.abstractNuclear dynamics is incorporated into density matrix formalism of electronic dynamics. This is applied to molecular systems that contain thousnads of atoms. The Dirac-Frenkel variational principle is used to derive the dynamics of electron and nuclei. The single electron reduced density matrices are used for the electronic degrees of freedom. The Glauber coherent states are used for nuclear degrees of freedom. The formalism is applied to calculate the electron and nuclei dynamics of hydrogen molecules.en_HK
dc.format.extent163189 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 2000 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, 2000, v. 113 n. 10, p. 4016-4027 and may be found at https://doi.org/10.1063/1.1288374-
dc.subjectPhysics chemistryen_HK
dc.titleReduced density matrix and combined dynamics of electrons and nucleien_HK
dc.typeArticleen_HK
dc.identifier.openurlhttp://library.hku.hk:4550/resserv?sid=HKU:IR&issn=0021-9606&volume=113&issue=10&spage=4016&epage=4027&date=2000&atitle=Reduced+density+matrix+and+combined+dynamics+of+electrons+and+nucleien_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.doi10.1063/1.1288374en_HK
dc.identifier.scopuseid_2-s2.0-0034622756en_HK
dc.identifier.hkuros62467-
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-0034622756&selection=ref&src=s&origin=recordpageen_HK
dc.identifier.volume113en_HK
dc.identifier.issue10en_HK
dc.identifier.spage4016en_HK
dc.identifier.epage4027en_HK
dc.identifier.isiWOS:000089034900013-
dc.publisher.placeUnited Statesen_HK
dc.identifier.scopusauthoridZhao, Y=8579132600en_HK
dc.identifier.scopusauthoridYokojima, S=6701511038en_HK
dc.identifier.scopusauthoridChen, G=35253368600en_HK
dc.identifier.issnl0021-9606-

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