Exchange and correlation energies in density-functional theory: Bounds from available data

Viraht Sahni and Mel Levy
Phys. Rev. B 33, 3869 – Published 15 March 1986
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Abstract

It is pointed out that the Kohn-Sham orbitals, for the exact interacting ground-state energy and density for the external potential of interest v(r), are simultaneously the optimum orbitals of the exact exchange?(hyonly computation for the modified external potential v(r)+vc(r), where vc(r) is the correlation potential. This theorem is used to derive necessary bounds that the exact density-functional-theory correlation energy must satisfy in terms of approximate correlation energies which are obtained from available data. Numerical examples of one of the bounds is given with respect to the surface correlation energies of jellium metal.

  • Received 5 August 1985

DOI:https://doi.org/10.1103/PhysRevB.33.3869

©1986 American Physical Society

Authors & Affiliations

Viraht Sahni

  • Department of Physics, Brooklyn College of the City University of New York, Brooklyn, New York 11210

Mel Levy

  • Department of Chemistry and Quantum Theory Group, Tulane University, New Orleans, Louisiana 70118

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Issue

Vol. 33, Iss. 6 — 15 March 1986

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