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Article: A dynamic Mean Field Theory for Dissipative Interacting Many-Electron Systems: Markovian Formalism and Its Implementation

TitleA dynamic Mean Field Theory for Dissipative Interacting Many-Electron Systems: Markovian Formalism and Its Implementation
Authors
KeywordsCS-QDT
Markovian
QDT
TDHF
TDHF-QDT
Issue Date2003
PublisherJohn Wiley & Sons, Inc. The Journal's web site is located at http://www3.interscience.wiley.com/cgi-bin/jhome/33822
Citation
Journal Of Computational Chemistry, 2003, v. 24 n. 16, p. 2083-2092 How to Cite?
AbstractTo demonstrate its applicability for realistic open systems, we apply the dynamic mean field quantum dissipative theory to simulate the photo-induced excitation and nonradiative decay of an embedded butadiene molecule. The Markovian approximation is adopted to further reduce the computational time, and the resulting Markovian formulation assumes a variation of Lindblad's semigroup form, which is shown to be numerically stable. In the calculation, all 22 valence electrons in the butadiene molecule are taken as the system and treated explicitly while the nuclei of the molecules are taken as the immediate bath of the system. It is observed that (1) various excitations decay differently, which leads to different peak widths in the absorption spectra; and (2) the temperature dependences of nonradiative decay rates are distinct for various excitations, which can be explained by the different electron-phonon couplings. © 2003 Wiley Periodicals, Inc.
Persistent Identifierhttp://hdl.handle.net/10722/69898
ISSN
2015 Impact Factor: 3.648
2015 SCImago Journal Rankings: 1.471
ISI Accession Number ID
References

 

DC FieldValueLanguage
dc.contributor.authorYokojima, Sen_HK
dc.contributor.authorChen, Gen_HK
dc.contributor.authorRuixue, XUen_HK
dc.contributor.authorYan, Yen_HK
dc.date.accessioned2010-09-06T06:17:51Z-
dc.date.available2010-09-06T06:17:51Z-
dc.date.issued2003en_HK
dc.identifier.citationJournal Of Computational Chemistry, 2003, v. 24 n. 16, p. 2083-2092en_HK
dc.identifier.issn0192-8651en_HK
dc.identifier.urihttp://hdl.handle.net/10722/69898-
dc.description.abstractTo demonstrate its applicability for realistic open systems, we apply the dynamic mean field quantum dissipative theory to simulate the photo-induced excitation and nonradiative decay of an embedded butadiene molecule. The Markovian approximation is adopted to further reduce the computational time, and the resulting Markovian formulation assumes a variation of Lindblad's semigroup form, which is shown to be numerically stable. In the calculation, all 22 valence electrons in the butadiene molecule are taken as the system and treated explicitly while the nuclei of the molecules are taken as the immediate bath of the system. It is observed that (1) various excitations decay differently, which leads to different peak widths in the absorption spectra; and (2) the temperature dependences of nonradiative decay rates are distinct for various excitations, which can be explained by the different electron-phonon couplings. © 2003 Wiley Periodicals, Inc.en_HK
dc.languageengen_HK
dc.publisherJohn Wiley & Sons, Inc. The Journal's web site is located at http://www3.interscience.wiley.com/cgi-bin/jhome/33822en_HK
dc.relation.ispartofJournal of Computational Chemistryen_HK
dc.rightsJournal of Computational Chemistry. Copyright © John Wiley & Sons, Inc.en_HK
dc.subjectCS-QDTen_HK
dc.subjectMarkovianen_HK
dc.subjectQDTen_HK
dc.subjectTDHFen_HK
dc.subjectTDHF-QDTen_HK
dc.titleA dynamic Mean Field Theory for Dissipative Interacting Many-Electron Systems: Markovian Formalism and Its Implementationen_HK
dc.typeArticleen_HK
dc.identifier.openurlhttp://library.hku.hk:4550/resserv?sid=HKU:IR&issn=0192-8651&volume=24&spage=2083&epage=2092&date=2003&atitle=A+dynamic+mean+field+theory+for+dissipative+interacting+many-electron+systems:+markovian+formalism+and+its+implementationen_HK
dc.identifier.emailChen, G:ghc@yangtze.hku.hken_HK
dc.identifier.authorityChen, G=rp00671en_HK
dc.description.naturelink_to_subscribed_fulltext-
dc.identifier.doi10.1002/jcc.10370en_HK
dc.identifier.scopuseid_2-s2.0-0242663226en_HK
dc.identifier.hkuros92544en_HK
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-0242663226&selection=ref&src=s&origin=recordpageen_HK
dc.identifier.volume24en_HK
dc.identifier.issue16en_HK
dc.identifier.spage2083en_HK
dc.identifier.epage2092en_HK
dc.identifier.isiWOS:000186375200012-
dc.publisher.placeUnited Statesen_HK
dc.identifier.scopusauthoridYokojima, S=6701511038en_HK
dc.identifier.scopusauthoridChen, G=35253368600en_HK
dc.identifier.scopusauthoridRuixue, XU=6506747679en_HK
dc.identifier.scopusauthoridYan, Y=7404586425en_HK

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