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Article: Time-dependent density-functional theory for open systems

TitleTime-dependent density-functional theory for open systems
Authors
Issue Date2007
PublisherAmerican Physical Society. The Journal's web site is located at http://prb.aps.org/
Citation
Physical Review B - Condensed Matter And Materials Physics, 2007, v. 75 n. 19, p. 195127 How to Cite?
AbstractWith our proof of the holographic electron density theorem for time-dependent systems, a first-principles method for any open electronic system is established. By introducing the self-energy density functionals for the dissipative interactions between the reduced system and its environment, we develop a time-dependent density-functional theory formalism based on an equation of motion for the Kohn-Sham reduced single-electron density matrix of the reduced system. Two approximate schemes are proposed for the dissipative interactions, the complete second-order approximation and the wide-band limit approximation. A numerical method based on the wide-band limit approximation is subsequently developed and implemented to simulate the steady and transient current through various realistic molecular devices. Simulation results are presented and discussed. © 2007 The American Physical Society.
Persistent Identifierhttp://hdl.handle.net/10722/69269
ISSN
2014 Impact Factor: 3.736
2015 SCImago Journal Rankings: 1.933
ISI Accession Number ID
References

 

DC FieldValueLanguage
dc.contributor.authorZheng, Xen_HK
dc.contributor.authorWang, Fen_HK
dc.contributor.authorYam, CYen_HK
dc.contributor.authorMo, Yen_HK
dc.contributor.authorChen, Gen_HK
dc.date.accessioned2010-09-06T06:12:06Z-
dc.date.available2010-09-06T06:12:06Z-
dc.date.issued2007en_HK
dc.identifier.citationPhysical Review B - Condensed Matter And Materials Physics, 2007, v. 75 n. 19, p. 195127en_HK
dc.identifier.issn1098-0121en_HK
dc.identifier.urihttp://hdl.handle.net/10722/69269-
dc.description.abstractWith our proof of the holographic electron density theorem for time-dependent systems, a first-principles method for any open electronic system is established. By introducing the self-energy density functionals for the dissipative interactions between the reduced system and its environment, we develop a time-dependent density-functional theory formalism based on an equation of motion for the Kohn-Sham reduced single-electron density matrix of the reduced system. Two approximate schemes are proposed for the dissipative interactions, the complete second-order approximation and the wide-band limit approximation. A numerical method based on the wide-band limit approximation is subsequently developed and implemented to simulate the steady and transient current through various realistic molecular devices. Simulation results are presented and discussed. © 2007 The American Physical Society.en_HK
dc.languageengen_HK
dc.publisherAmerican Physical Society. The Journal's web site is located at http://prb.aps.org/en_HK
dc.relation.ispartofPhysical Review B - Condensed Matter and Materials Physicsen_HK
dc.rightsPhysical Review B (Condensed Matter and Materials Physics). Copyright © American Physical Society.en_HK
dc.titleTime-dependent density-functional theory for open systemsen_HK
dc.typeArticleen_HK
dc.identifier.openurlhttp://library.hku.hk:4550/resserv?sid=HKU:IR&issn=1098-0121&volume=75&spage=195217&epage=1 &date=2007&atitle=Time-Dependent+Density-functional+Theory+for+Open+Systemsen_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.naturelink_to_subscribed_fulltext-
dc.identifier.doi10.1103/PhysRevB.75.195127en_HK
dc.identifier.scopuseid_2-s2.0-34347327174en_HK
dc.identifier.hkuros130006en_HK
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-34347327174&selection=ref&src=s&origin=recordpageen_HK
dc.identifier.volume75en_HK
dc.identifier.issue19en_HK
dc.identifier.spage195127-
dc.identifier.epage195127-
dc.identifier.eissn1550-235X-
dc.identifier.isiWOS:000246890800056-
dc.publisher.placeUnited Statesen_HK
dc.identifier.scopusauthoridZheng, X=7404090981en_HK
dc.identifier.scopusauthoridWang, F=35278563400en_HK
dc.identifier.scopusauthoridYam, CY=7004032400en_HK
dc.identifier.scopusauthoridMo, Y=35253750800en_HK
dc.identifier.scopusauthoridChen, G=35253368600en_HK
dc.identifier.citeulike11620714-

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