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dc.contributor.authorTempel, David Gabriel
dc.contributor.authorAspuru-Guzik, Alán
dc.date.accessioned2012-03-23T14:25:58Z
dc.date.issued2011
dc.identifier.citationTempel, David Gabriel, and Alán Aspuru-Guzik. 2011. Relaxation and dephasing in open quantum systems time-dependent density functional theory: Properties of exact functionals from an exactly-solvable model system. Chemical Physics 391(1): 130–142.en_US
dc.identifier.issn0301-0104en_US
dc.identifier.urihttp://nrs.harvard.edu/urn-3:HUL.InstRepos:8438167
dc.description.abstractThe dissipative dynamics of many-electron systems interacting with a thermal environment has remained a long-standing challenge within time-dependent density functional theory (TDDFT). Recently, the formal foundations of open quantum systems time-dependent density functional theory (OQS-TDDFT) within the master equation approach were established. It was proven that the exact time-dependent density of a many-electron open quantum system evolving under a master equation can be reproduced with a closed (unitarily evolving) and non-interacting Kohn–Sham system. This potentially offers a great advantage over previous approaches to OQS-TDDFT, since with suitable functionals one could obtain the dissipative open-systems dynamics by simply propagating a set of Kohn–Sham orbitals as in usual TDDFT. However, the properties and exact conditions of such open-systems functionals are largely unknown. In the present article, we examine a simple and exactly-solvable model open quantum system: one electron in a harmonic well evolving under the Lindblad master equation. We examine two different representitive limits of the Lindblad equation (relaxation and pure dephasing) and are able to deduce a number of properties of the exact OQS-TDDFT functional. Challenges associated with developing approximate functionals for many-electron open quantum systems are also discussed.en_US
dc.description.sponsorshipChemistry and Chemical Biologyen_US
dc.description.sponsorshipPhysicsen_US
dc.language.isoen_USen_US
dc.publisherElsevieren_US
dc.relation.isversionofdoi:10.1016/j.chemphys.2011.03.014en_US
dc.relation.hasversionhttp://arxiv.org/abs/1101.0141en_US
dash.licenseOAP
dc.subjecttime-dependent density functional theoryen_US
dc.subjectopen quantum systemsen_US
dc.subjectrelaxationen_US
dc.subjectdecoherenceen_US
dc.subjectLindblad master equationen_US
dc.subjectchemical physicsen_US
dc.subjectquantum physicsen_US
dc.subjectother condensed matteren_US
dc.titleRelaxation and Dephasing in Open Quantum Systems Time-Dependent Density Functional Theory: Properties of Exact Functionals from an Exactly-Solvable Model Systemen_US
dc.typeJournal Articleen_US
dc.description.versionAuthor's Originalen_US
dc.relation.journalChemical Physicsen_US
dash.depositing.authorAspuru-Guzik, Alán
dc.date.available2012-03-23T14:25:58Z
dc.identifier.doi10.1016/j.chemphys.2011.03.014*
dash.contributor.affiliatedTempel, David
dash.contributor.affiliatedAspuru-Guzik, Alan


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