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Article: Density matrix based time-dependent density functional theory and the solution of its linear response in real time domain

TitleDensity matrix based time-dependent density functional theory and the solution of its linear response in real time domain
Authors
KeywordsCarrier concentration
Discrete Fourier transforms
Excited states
Real time control
Runge Kutta methods
Issue Date2007
PublisherAmerican Institute of Physics. The Journal's web site is located at http://jcp.aip.org/jcp/staff.jsp
Citation
Journal Of Chemical Physics, 2007, v. 126 n. 13, p. 134104 How to Cite?
AbstractA density matrix based time-dependent density functional theory is extended in the present work. Chebyshev expansion is introduced to propagate the linear response of the reduced single-electron density matrix upon the application of a time-domain δ -type external potential. The Chebyshev expansion method is more efficient and accurate than the previous fourth-order Runge-Kutta method and removes a numerical divergence problem. The discrete Fourier transformation and filter diagonalization of the first-order dipole moment are implemented to determine the excited state energies. It is found that the filter diagonalization leads to highly accurate values for the excited state energies. Finally, the density matrix based time-dependent density functional is generalized to calculate the energies of singlet-triplet excitations. © 2007 American Institute of Physics.
Persistent Identifierhttp://hdl.handle.net/10722/70419
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.authorChen, Gen_HK
dc.contributor.authorFan, Ken_HK
dc.date.accessioned2010-09-06T06:22:42Z-
dc.date.available2010-09-06T06:22:42Z-
dc.date.issued2007en_HK
dc.identifier.citationJournal Of Chemical Physics, 2007, v. 126 n. 13, p. 134104en_HK
dc.identifier.issn0021-9606en_HK
dc.identifier.urihttp://hdl.handle.net/10722/70419-
dc.description.abstractA density matrix based time-dependent density functional theory is extended in the present work. Chebyshev expansion is introduced to propagate the linear response of the reduced single-electron density matrix upon the application of a time-domain δ -type external potential. The Chebyshev expansion method is more efficient and accurate than the previous fourth-order Runge-Kutta method and removes a numerical divergence problem. The discrete Fourier transformation and filter diagonalization of the first-order dipole moment are implemented to determine the excited state energies. It is found that the filter diagonalization leads to highly accurate values for the excited state energies. Finally, the density matrix based time-dependent density functional is generalized to calculate the energies of singlet-triplet excitations. © 2007 American Institute of Physics.en_HK
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.rightsCreative Commons: Attribution 3.0 Hong Kong Licenseen_HK
dc.rightsCopyright (2007) 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, 2007, v. 126 n. 13, p. 134104) and may be found at (http://jcp.aip.org/resource/1/jcpsa6/v126/i13/p134104_s1).-
dc.rightsJournal of Chemical Physics. Copyright © American Institute of Physics.en_US
dc.subjectCarrier concentration-
dc.subjectDiscrete Fourier transforms-
dc.subjectExcited states-
dc.subjectReal time control-
dc.subjectRunge Kutta methods-
dc.titleDensity matrix based time-dependent density functional theory and the solution of its linear response in real time domainen_HK
dc.typeArticleen_HK
dc.identifier.openurlhttp://library.hku.hk:4550/resserv?sid=HKU:IR&issn=0021-9606&volume=126&spage=134104&epage=&date=2007&atitle=Density+matrix+based+time-dependent+density+functional+theory+and+the+solution+of+its+linear+response+in+real+time+domainen_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.doi10.1063/1.2715549en_HK
dc.identifier.pmid17430013-
dc.identifier.scopuseid_2-s2.0-34047263781en_HK
dc.identifier.hkuros129984en_HK
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-34047263781&selection=ref&src=s&origin=recordpageen_HK
dc.identifier.volume126en_HK
dc.identifier.issue13en_HK
dc.identifier.spage134104-
dc.identifier.epage134104-
dc.identifier.isiWOS:000245512400004-
dc.publisher.placeUnited Statesen_HK
dc.identifier.scopusauthoridWang, F=35278563400en_HK
dc.identifier.scopusauthoridYam, CY=7004032400en_HK
dc.identifier.scopusauthoridChen, G=35253368600en_HK
dc.identifier.scopusauthoridFan, K=7202978313en_HK

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