dorsal/arxiv
View SchemaState-Specific Kohn-Sham Density Functional Theory
| Authors | James P. Finley |
|---|---|
| Categories | |
| ArXiv ID | physics/0506037 |
| URL | https://arxiv.org/abs/physics/0506037 |
Abstract
A 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.
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"abstract": "A generalization of the Kohn--Sham approach is derived where the\ncorrelation-energy functional depends on the one-particle density matrix of\nnoninteracting states and on the external potential from the interacting\ntarget-state. The one-particle equations contain the exact exchange potential,\na nonlocal correlation potential, and an additional operator involving the\ncorrelation density. The electronic-energy functional has multiple solutions:\nAny one-particle density matrix delivering the target-state density yields a\nsolution. In order to obtain the Kohn--Sham solution, the nonlocal operators\nare converted into local ones using an approach developed by Sala and Gorling.\nSince the exact exchange-potential is used, and the N--representability problem\ndoes not arise--in contrast to the Kohn--Sham approach--errors from Coulomb\nself-interactions do not occur, nor the need to introduce functionals defined\nby a constraint search. Furthermore, the approach does not use the\nHohenberg-Kohn theorem. A density functional formalism is also derived that\nassumes that the one-particle density matrices of interest have v-representable\n(non-interacting) densities and that these density matrices can be written as\nan explicit functional of the electron density. For simplicity, we only\nconsider noninteracting closed-shell states and target states that are\nnondegenerate, singlet ground-states.",
"arxiv_id": "physics/0506037",
"authors": [
"James P. Finley"
],
"categories": [
"physics.chem-ph"
],
"title": "State-Specific Kohn-Sham Density Functional Theory",
"url": "https://arxiv.org/abs/physics/0506037"
},
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