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Article: Time-dependent density functional theory based Ehrenfest dynamics

TitleTime-dependent density functional theory based Ehrenfest dynamics
Authors
Issue Date2011
PublisherAmerican Institute of Physics. The Journal's web site is located at http://jcp.aip.org/jcp/staff.jsp
Citation
Journal of Chemical Physics, 2011, v. 135 n. 4, article no. 044126 How to Cite?
AbstractTime-dependent density functional theory based Ehrenfest dynamics with atom-centered basis functions is developed in present work. The equation of motion for electrons is formulated in terms of first-order reduced density matrix and an additional term arises due to the time-dependence of basis functions through their dependence on nuclear coordinates. This time-dependence of basis functions together with the imaginary part of density matrix leads to an additional term for nuclear force. The effects of the two additional terms are examined by studying the dynamics of H 2 and C 2H 4, and it is concluded that the inclusion of these two terms is essential for correct electronic and nuclear dynamics. © 2011 American Institute of Physics.
Persistent Identifierhttp://hdl.handle.net/10722/159314
ISSN
2015 Impact Factor: 2.894
2015 SCImago Journal Rankings: 0.959
ISI Accession Number ID
References

 

DC FieldValueLanguage
dc.contributor.authorWang, Fen_HK
dc.contributor.authorYam, CYen_HK
dc.contributor.authorHu, Len_HK
dc.contributor.authorChen, Gen_HK
dc.date.accessioned2012-08-16T05:48:36Z-
dc.date.available2012-08-16T05:48:36Z-
dc.date.issued2011en_HK
dc.identifier.citationJournal of Chemical Physics, 2011, v. 135 n. 4, article no. 044126en_HK
dc.identifier.issn0021-9606en_HK
dc.identifier.urihttp://hdl.handle.net/10722/159314-
dc.description.abstractTime-dependent density functional theory based Ehrenfest dynamics with atom-centered basis functions is developed in present work. The equation of motion for electrons is formulated in terms of first-order reduced density matrix and an additional term arises due to the time-dependence of basis functions through their dependence on nuclear coordinates. This time-dependence of basis functions together with the imaginary part of density matrix leads to an additional term for nuclear force. The effects of the two additional terms are examined by studying the dynamics of H 2 and C 2H 4, and it is concluded that the inclusion of these two terms is essential for correct electronic and nuclear dynamics. © 2011 American Institute of Physics.en_HK
dc.languageengen_US
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.titleTime-dependent density functional theory based Ehrenfest dynamicsen_HK
dc.typeArticleen_HK
dc.identifier.emailYam, CY:yamcy@graduate.hku.hken_HK
dc.identifier.emailChen, G:ghc@yangtze.hku.hken_HK
dc.identifier.authorityYam, CY=rp01399en_HK
dc.identifier.authorityChen, G=rp00671en_HK
dc.description.naturepublished_or_final_version-
dc.identifier.doi10.1063/1.3615958en_HK
dc.identifier.pmid21806109-
dc.identifier.scopuseid_2-s2.0-79961068076en_HK
dc.identifier.hkuros203768en_US
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-79961068076&selection=ref&src=s&origin=recordpageen_HK
dc.identifier.volume135en_HK
dc.identifier.issue4en_HK
dc.identifier.spage044126en_US
dc.identifier.epage044126en_US
dc.identifier.isiWOS:000293477300027-
dc.publisher.placeUnited Statesen_HK
dc.identifier.scopusauthoridWang, F=35278563400en_HK
dc.identifier.scopusauthoridYam, CY=7004032400en_HK
dc.identifier.scopusauthoridHu, L=7401557295en_HK
dc.identifier.scopusauthoridChen, G=35253368600en_HK

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