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Article: First-principles Liouville-von Neumann equation for open systems and its applications

TitleFirst-principles Liouville-von Neumann equation for open systems and its applications
Authors
KeywordsDensity functional theory
Liouville-von Neumann equation
Open system
Quantum transport
Time-dependent DFT
Issue Date2012
PublisherWiley - V C H Verlag GmbH & Co KGaA. The Journal's web site is located at http://www.physica-status-solidi.com
Citation
Physica Status Solidi (B) Basic Research, 2012, v. 249 n. 2, p. 270-275 How to Cite?
AbstractWe present a first-principles Liouville-von Neumann equation for open systems. The time-dependent holographic electron density theorem which is the foundation for our formalism is introduced. Approximation schemes for practical simulations are given. In order to demonstrate the applicability of our formalism, a realistic simulation of a simple molecular device system is presented and discussed. © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Persistent Identifierhttp://hdl.handle.net/10722/159311
ISSN
2015 Impact Factor: 1.522
2015 SCImago Journal Rankings: 0.679
ISI Accession Number ID
References

 

DC FieldValueLanguage
dc.contributor.authorKoo, SKen_HK
dc.contributor.authorYam, CYen_HK
dc.contributor.authorZheng, Xen_HK
dc.contributor.authorChen, Gen_HK
dc.date.accessioned2012-08-16T05:48:35Z-
dc.date.available2012-08-16T05:48:35Z-
dc.date.issued2012en_HK
dc.identifier.citationPhysica Status Solidi (B) Basic Research, 2012, v. 249 n. 2, p. 270-275en_HK
dc.identifier.issn0370-1972en_HK
dc.identifier.urihttp://hdl.handle.net/10722/159311-
dc.description.abstractWe present a first-principles Liouville-von Neumann equation for open systems. The time-dependent holographic electron density theorem which is the foundation for our formalism is introduced. Approximation schemes for practical simulations are given. In order to demonstrate the applicability of our formalism, a realistic simulation of a simple molecular device system is presented and discussed. © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.en_HK
dc.languageengen_US
dc.publisherWiley - V C H Verlag GmbH & Co KGaA. The Journal's web site is located at http://www.physica-status-solidi.comen_HK
dc.relation.ispartofPhysica Status Solidi (B) Basic Researchen_HK
dc.subjectDensity functional theoryen_HK
dc.subjectLiouville-von Neumann equationen_HK
dc.subjectOpen systemen_HK
dc.subjectQuantum transporten_HK
dc.subjectTime-dependent DFTen_HK
dc.titleFirst-principles Liouville-von Neumann equation for open systems and its applicationsen_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.naturelink_to_subscribed_fulltext-
dc.identifier.doi10.1002/pssb.201100530en_HK
dc.identifier.scopuseid_2-s2.0-84862969060en_HK
dc.identifier.hkuros203705en_US
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-84862969060&selection=ref&src=s&origin=recordpageen_HK
dc.identifier.volume249en_HK
dc.identifier.issue2en_HK
dc.identifier.spage270en_HK
dc.identifier.epage275en_HK
dc.identifier.eissn1521-3951-
dc.identifier.isiWOS:000300696000006-
dc.publisher.placeGermanyen_HK
dc.identifier.scopusauthoridKoo, SK=36544127200en_HK
dc.identifier.scopusauthoridYam, CY=7004032400en_HK
dc.identifier.scopusauthoridZheng, X=55264257000en_HK
dc.identifier.scopusauthoridChen, G=35253368600en_HK

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