Variational and nonvariational principles in quantum transport calculations

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dc.contributorVirginia Techen
dc.contributor.authorYang, Z. Q.en
dc.contributor.authorTackett, A.en
dc.contributor.authorDi Ventra, M.en
dc.contributor.departmentPhysicsen
dc.date.accessed2014-04-23en
dc.date.accessioned2014-05-07T15:37:10Zen
dc.date.available2014-05-07T15:37:10Zen
dc.date.issued2002-07en
dc.description.abstractA variational principle is not generally satisfied in steady-state quantum transport as opposed to the case of ground-state problems. We show that for a short-range potential, a functional for the scattering amplitude can be introduced that is stationary for arbitrary variations about the exact scattering wave function. However, except for the special case of spherically symmetric potentials, the functional does not satisfy any minimum principle even in linear response and for single-channel scattering. The absence of a minimum principle puts severe limitations on the choice of trial wave functions in transport calculations. Examples of electronic transport in selected quantum wires will be presented to illustrate the problem.en
dc.description.sponsorshipNational Science Foundation Grants Nos. DMR-01-02277, DMR-01-33075en
dc.description.sponsorshipCarilion Biomedical Instituteen
dc.description.sponsorshipOak Ridge Associated Universitiesen
dc.description.sponsorshipAcknowledgment is also made to the Donors of The Petroleum Research Fund, administered by the American Chemical Societyen
dc.identifier.citationYang, Z. Q.; Tackett, A.; Di Ventra, M., "Variational and nonvariational principles in quantum transport calculations, " Phys. Rev. B 66, 041405(R) DOI: http://dx.doi.org/10.1103/PhysRevB.66.041405en
dc.identifier.doihttps://doi.org/10.1103/PhysRevB.66.041405en
dc.identifier.issn1098-0121en
dc.identifier.urihttp://hdl.handle.net/10919/47908en
dc.identifier.urlhttp://journals.aps.org/prb/abstract/10.1103/PhysRevB.66.041405en
dc.language.isoen_USen
dc.publisherAmerican Physical Societyen
dc.rightsIn Copyrighten
dc.rights.urihttp://rightsstatements.org/vocab/InC/1.0/en
dc.subjectwiresen
dc.subject1st-principlesen
dc.subjectphysics, condensed matteren
dc.titleVariational and nonvariational principles in quantum transport calculationsen
dc.title.serialPhysical Review Ben
dc.typeArticle - Refereeden

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