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Article: Time-dependent density functional theory quantum transport simulation in non-orthogonal basis

TitleTime-dependent density functional theory quantum transport simulation in non-orthogonal basis
Authors
Issue Date2013
PublisherAmerican Institute of Physics. The Journal's web site is located at http://jcp.aip.org/jcp/staff.jsp
Citation
Journal of Chemical Physics, 2013, v. 139 n. 122, article no. 224111, p. 224111-1-224111-12 How to Cite?
AbstractBasing on the earlier works on the hierarchical equations of motion for quantum transport, we present in this paper a first principles scheme for time-dependent quantum transport by combining time-dependent density functional theory (TDDFT) and Keldysh's non-equilibrium Green's function formalism. This scheme is beyond the wide band limit approximation and is directly applicable to the case of non-orthogonal basis without the need of basis transformation. The overlap between the basis in the lead and the device region is treated properly by including it in the self-energy and it can be shown that this approach is equivalent to a lead-device orthogonalization. This scheme has been implemented at both TDDFT and density functional tight-binding level. Simulation results are presented to demonstrate our method and comparison with wide band limit approximation is made. Finally, the sparsity of the matrices and computational complexity of this method are analyzed.
Persistent Identifierhttp://hdl.handle.net/10722/202586
ISSN
2015 Impact Factor: 2.894
2015 SCImago Journal Rankings: 0.959
ISI Accession Number ID

 

DC FieldValueLanguage
dc.contributor.authorKwok, YHen_US
dc.contributor.authorXie, Hen_US
dc.contributor.authorYam, CYen_US
dc.contributor.authorZheng, Xen_US
dc.contributor.authorChen, Gen_US
dc.date.accessioned2014-09-19T08:41:45Z-
dc.date.available2014-09-19T08:41:45Z-
dc.date.issued2013en_US
dc.identifier.citationJournal of Chemical Physics, 2013, v. 139 n. 122, article no. 224111, p. 224111-1-224111-12en_US
dc.identifier.issn0021-9606-
dc.identifier.urihttp://hdl.handle.net/10722/202586-
dc.description.abstractBasing on the earlier works on the hierarchical equations of motion for quantum transport, we present in this paper a first principles scheme for time-dependent quantum transport by combining time-dependent density functional theory (TDDFT) and Keldysh's non-equilibrium Green's function formalism. This scheme is beyond the wide band limit approximation and is directly applicable to the case of non-orthogonal basis without the need of basis transformation. The overlap between the basis in the lead and the device region is treated properly by including it in the self-energy and it can be shown that this approach is equivalent to a lead-device orthogonalization. This scheme has been implemented at both TDDFT and density functional tight-binding level. Simulation results are presented to demonstrate our method and comparison with wide band limit approximation is made. Finally, the sparsity of the matrices and computational complexity of this method are analyzed.en_US
dc.languageengen_US
dc.publisherAmerican Institute of Physics. The Journal's web site is located at http://jcp.aip.org/jcp/staff.jspen_US
dc.relation.ispartofJournal of Chemical Physicsen_US
dc.rightsJournal of Chemical Physics. Copyright © American Institute of Physics.-
dc.rightsCopyright 2013 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, 2013, v. 139 n. 122, article no. 224111 and may be found at http://scitation.aip.org/content/aip/journal/jcp/139/22/10.1063/1.4840655-
dc.titleTime-dependent density functional theory quantum transport simulation in non-orthogonal basisen_US
dc.typeArticleen_US
dc.identifier.emailXie, H: xiehang@hku.hken_US
dc.identifier.emailChen, G: ghc@yangtze.hku.hken_US
dc.identifier.authorityChen, G=rp00671en_US
dc.description.naturepublished_or_final_version-
dc.identifier.doi10.1063/1.4840655en_US
dc.identifier.pmid24329060-
dc.identifier.scopuseid_2-s2.0-84903367075-
dc.identifier.hkuros237577en_US
dc.identifier.volume139en_US
dc.identifier.issue122-
dc.identifier.spage224111-1en_US
dc.identifier.epage224111-12en_US
dc.identifier.isiWOS:000328729000014-
dc.publisher.placeUnited States-

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