Time dependent density functional theory for nonadiabatic electronic dynamics

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dc.creatorKrishna, Vinod
dc.date2009-01-10
dc.date.accessioned2026-07-07T12:38:08Z
dc.date.available2026-07-07T12:38:08Z
dc.descriptionWe show that the time dependent single electron, nuclear density matrix of an interacting electronic system coupled to nuclear degrees of freedom can be exactly reproduced by that of an electronic system with arbitrarily specified electron-electron interactions coupled to the same nuclear degrees of freedom, given the initial density matrix of the interacting system. This formalism enables the construction of rigorous time dependent density functional theories to study nonadiabatic electronic dynamics. We obtain the Runge-Gross and Van Leeuwen theorems as special cases in the adiabatic limit.
dc.description10 pgs. manuscript. Accepted for publication, Physical Review Letters
dc.identifierhttps://arxiv.org/abs/0901.1344
dc.identifierhttp://arxiv.org/abs/0901.1344
dc.identifierPhys. Rev. Lett. 102, 053002 (2009)
dc.identifierdoi:10.1103/PhysRevLett.102.053002
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/218648
dc.subjectMaterials Science
dc.subjectChemical Physics
dc.titleTime dependent density functional theory for nonadiabatic electronic dynamics
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