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Article: Time-dependent versus static quantum transport simulations beyond linear response

TitleTime-dependent versus static quantum transport simulations beyond linear response
Authors
Issue Date2011
PublisherAmerican Physical Society. The Journal's web site is located at http://prb.aps.org/
Citation
Physical Review B - Condensed Matter And Materials Physics, 2011, v. 83 n. 24 How to Cite?
AbstractTo explore whether the density-functional theory-nonequilibrium Green's function formalism (DFT-NEGF) provides a rigorous framework for quantum transport, we carried out time-dependent density-functional-theory (TDDFT) calculations of the transient current through two realistic molecular devices, a carbon chain and a benzenediol molecule between two aluminum electrodes. The TDDFT simulations for the steady-state current exactly reproduce the results of fully self-consistent DFT-NEGF calculations even beyond linear response. In contrast, sizable differences are found with respect to an equilibrium, non-self-consistent treatment, which are related here to differences in the Kohn-Sham and fully interacting susceptibilities of the device region. Moreover, earlier analytical conjectures on the equivalence of static and time-dependent approaches in the low-bias regime are confirmed with high numerical precision. © 2011 American Physical Society.
Persistent Identifierhttp://hdl.handle.net/10722/168551
ISSN
2014 Impact Factor: 3.736
2015 SCImago Journal Rankings: 1.933
ISI Accession Number ID
References

 

DC FieldValueLanguage
dc.contributor.authorYam, Cen_US
dc.contributor.authorZheng, Xen_US
dc.contributor.authorChen, Gen_US
dc.contributor.authorWang, Yen_US
dc.contributor.authorFrauenheim, Ten_US
dc.contributor.authorNiehaus, TAen_US
dc.date.accessioned2012-10-08T03:20:29Z-
dc.date.available2012-10-08T03:20:29Z-
dc.date.issued2011en_US
dc.identifier.citationPhysical Review B - Condensed Matter And Materials Physics, 2011, v. 83 n. 24en_US
dc.identifier.issn1098-0121en_US
dc.identifier.urihttp://hdl.handle.net/10722/168551-
dc.description.abstractTo explore whether the density-functional theory-nonequilibrium Green's function formalism (DFT-NEGF) provides a rigorous framework for quantum transport, we carried out time-dependent density-functional-theory (TDDFT) calculations of the transient current through two realistic molecular devices, a carbon chain and a benzenediol molecule between two aluminum electrodes. The TDDFT simulations for the steady-state current exactly reproduce the results of fully self-consistent DFT-NEGF calculations even beyond linear response. In contrast, sizable differences are found with respect to an equilibrium, non-self-consistent treatment, which are related here to differences in the Kohn-Sham and fully interacting susceptibilities of the device region. Moreover, earlier analytical conjectures on the equivalence of static and time-dependent approaches in the low-bias regime are confirmed with high numerical precision. © 2011 American Physical Society.en_US
dc.languageengen_US
dc.publisherAmerican Physical Society. The Journal's web site is located at http://prb.aps.org/en_US
dc.relation.ispartofPhysical Review B - Condensed Matter and Materials Physicsen_US
dc.titleTime-dependent versus static quantum transport simulations beyond linear responseen_US
dc.typeArticleen_US
dc.identifier.emailYam, C:yamcy@graduate.hku.hken_US
dc.identifier.emailChen, G:ghc@yangtze.hku.hken_US
dc.identifier.authorityYam, C=rp01399en_US
dc.identifier.authorityChen, G=rp00671en_US
dc.description.naturelink_to_subscribed_fulltexten_US
dc.identifier.doi10.1103/PhysRevB.83.245448en_US
dc.identifier.scopuseid_2-s2.0-80051559508en_US
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-80051559508&selection=ref&src=s&origin=recordpageen_US
dc.identifier.volume83en_US
dc.identifier.issue24en_US
dc.identifier.eissn1550-235X-
dc.identifier.isiWOS:000292219500011-
dc.publisher.placeUnited Statesen_US
dc.identifier.scopusauthoridYam, C=7004032400en_US
dc.identifier.scopusauthoridZheng, X=7404090981en_US
dc.identifier.scopusauthoridChen, G=35253368600en_US
dc.identifier.scopusauthoridWang, Y=46662149000en_US
dc.identifier.scopusauthoridFrauenheim, T=7005494448en_US
dc.identifier.scopusauthoridNiehaus, TA=6603072985en_US
dc.identifier.citeulike11620619-

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