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Article: An efficient method for quantum transport simulations in the time domain

TitleAn efficient method for quantum transport simulations in the time domain
Authors
KeywordsDftb
Molecular Electronics
Quantum Transport
Time Dependent Density Functional Theory
Issue Date2011
PublisherElsevier BV. The Journal's web site is located at http://www.elsevier.com/locate/chemphys
Citation
Chemical Physics, 2011, v. 391 n. 1, p. 69-77 How to Cite?
AbstractAn approximate method based on adiabatic time dependent density functional theory (TDDFT) is presented, that allows for the description of the electron dynamics in nanoscale junctions under arbitrary time dependent external potentials. The density matrix of the device region is propagated according to the Liouville-von Neumann equation. The semi-infinite leads give rise to dissipative terms in the equation of motion which are calculated from first principles in the wide band limit. In contrast to earlier ab initio implementations of this formalism, the Hamiltonian is here approximated in the spirit of the density functional based tight-binding (DFTB) method. Results are presented for two prototypical molecular devices and compared to full TDDFT calculations. The temporal profile of the current traces is qualitatively well captured by the DFTB scheme. Steady state currents show considerable variations, both in comparison of approximate and full TDDFT, but also among TDDFT calculations with different basis sets. © 2011 Elsevier B.V. All rights reserved.
Persistent Identifierhttp://hdl.handle.net/10722/168591
ISSN
2015 Impact Factor: 1.758
2015 SCImago Journal Rankings: 0.719
ISI Accession Number ID
References

 

DC FieldValueLanguage
dc.contributor.authorWang, Yen_US
dc.contributor.authorYam, CYen_US
dc.contributor.authorFrauenheim, Then_US
dc.contributor.authorChen, GHen_US
dc.contributor.authorNiehaus, TAen_US
dc.date.accessioned2012-10-08T03:21:14Z-
dc.date.available2012-10-08T03:21:14Z-
dc.date.issued2011en_US
dc.identifier.citationChemical Physics, 2011, v. 391 n. 1, p. 69-77en_US
dc.identifier.issn0301-0104en_US
dc.identifier.urihttp://hdl.handle.net/10722/168591-
dc.description.abstractAn approximate method based on adiabatic time dependent density functional theory (TDDFT) is presented, that allows for the description of the electron dynamics in nanoscale junctions under arbitrary time dependent external potentials. The density matrix of the device region is propagated according to the Liouville-von Neumann equation. The semi-infinite leads give rise to dissipative terms in the equation of motion which are calculated from first principles in the wide band limit. In contrast to earlier ab initio implementations of this formalism, the Hamiltonian is here approximated in the spirit of the density functional based tight-binding (DFTB) method. Results are presented for two prototypical molecular devices and compared to full TDDFT calculations. The temporal profile of the current traces is qualitatively well captured by the DFTB scheme. Steady state currents show considerable variations, both in comparison of approximate and full TDDFT, but also among TDDFT calculations with different basis sets. © 2011 Elsevier B.V. All rights reserved.en_US
dc.languageengen_US
dc.publisherElsevier BV. The Journal's web site is located at http://www.elsevier.com/locate/chemphysen_US
dc.relation.ispartofChemical Physicsen_US
dc.subjectDftben_US
dc.subjectMolecular Electronicsen_US
dc.subjectQuantum Transporten_US
dc.subjectTime Dependent Density Functional Theoryen_US
dc.titleAn efficient method for quantum transport simulations in the time domainen_US
dc.typeArticleen_US
dc.identifier.emailYam, CY:yamcy@graduate.hku.hken_US
dc.identifier.authorityYam, CY=rp01399en_US
dc.description.naturelink_to_subscribed_fulltexten_US
dc.identifier.doi10.1016/j.chemphys.2011.04.006en_US
dc.identifier.scopuseid_2-s2.0-82255175069en_US
dc.identifier.hkuros210510-
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-82255175069&selection=ref&src=s&origin=recordpageen_US
dc.identifier.volume391en_US
dc.identifier.issue1en_US
dc.identifier.spage69en_US
dc.identifier.epage77en_US
dc.identifier.isiWOS:000297860500008-
dc.publisher.placeNetherlandsen_US
dc.identifier.scopusauthoridWang, Y=54409623400en_US
dc.identifier.scopusauthoridYam, CY=7004032400en_US
dc.identifier.scopusauthoridFrauenheim, Th=7005494448en_US
dc.identifier.scopusauthoridChen, GH=54408115900en_US
dc.identifier.scopusauthoridNiehaus, TA=6603072985en_US
dc.identifier.citeulike9186619-

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