State-Specific Kohn-Sham Density Functional Theory

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dc.creatorFinley, James P.
dc.date2005-06-04
dc.date2005-06-07
dc.date.accessioned2026-07-07T05:54:59Z
dc.date.available2026-07-07T05:54:59Z
dc.descriptionA generalization of the Kohn--Sham approach is derived where the correlation-energy functional depends on the one-particle density matrix of noninteracting states and on the external potential from the interacting target-state. The one-particle equations contain the exact exchange potential, a nonlocal correlation potential, and an additional operator involving the correlation density. The electronic-energy functional has multiple solutions: Any one-particle density matrix delivering the target-state density yields a solution. In order to obtain the Kohn--Sham solution, the nonlocal operators are converted into local ones using an approach developed by Sala and Gorling. Since the exact exchange-potential is used, and the N--representability problem does not arise--in contrast to the Kohn--Sham approach--errors from Coulomb self-interactions do not occur, nor the need to introduce functionals defined by a constraint search. Furthermore, the approach does not use the Hohenberg-Kohn theorem. A density functional formalism is also derived that assumes that the one-particle density matrices of interest have v-representable (non-interacting) densities and that these density matrices can be written as an explicit functional of the electron density. For simplicity, we only consider noninteracting closed-shell states and target states that are nondegenerate, singlet ground-states.
dc.descriptionTrivial changes made from version 1, 19 Pages, submitted to Phys. Rev. A
dc.identifierhttps://arxiv.org/abs/physics/0506037
dc.identifierhttp://arxiv.org/abs/physics/0506037
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/87163
dc.subjectChemical Physics
dc.titleState-Specific Kohn-Sham Density Functional Theory
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