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dc.contributor.authorViera, Danieleng
dc.contributor.authorCapelle, K.eng
dc.contributor.authorUllrich, Carsten A.eng
dc.date.issued2009eng
dc.descriptionDOI: 10.1039/b902613deng
dc.description.abstractThe exact exchange-correlation (XC) potential in time-dependent density-functional theory (TDDFT) is known to develop steps and discontinuities upon change of the particle number in spatially confined regions or isolated subsystems. We demonstrate that the self-interaction corrected adiabatic local-density approximation for the XC potential has this property, using the example of electron loss of a model quantum well system. We then study the influence of the XC potential discontinuity in a real-time simulation of a dissociation process of an asymmetric double quantum well system, and show that it dramatically affects the population of the resulting isolated single quantum wells. This indicates the importance of a proper account of the discontinuities in TDDFT descriptions of ionization, dissociation or charge transfer processes.eng
dc.description.sponsorshipC.A.U. was supported by NSF Grant No. DMR-0553485 and by Research Corporation. D.V. and K.C. were supported by FAPESP and CNPq.eng
dc.identifier.citationPhys. Chem. Chem. Phys., 2009, 11, 4647 - 4654eng
dc.identifier.issn1463-9076eng
dc.identifier.urihttp://hdl.handle.net/10355/7577eng
dc.languageEnglisheng
dc.publisherRoyal Society of Chemistryeng
dc.relation.ispartofcollectionUniversity of Missouri--Columbia. College of Arts and Sciences. Department of Physics and Astronomy. Physics and Astronomy publicationseng
dc.subjecttime-dependent density functional theoryeng
dc.subjectexchange correlationeng
dc.subject.lcshDensity functionalseng
dc.subject.lcshElectron configurationeng
dc.titlePhysical signatures of discontinuities of the time-dependent exchange-correlation potentialeng
dc.typeArticleeng


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