Improving energies by using exact electron densities

Kieron Burke; John P. Perdew; Mel Levy

doi:10.1103/PhysRevA.53.R2915

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Improving energies by using exact electron densities

Kieron Burke, John P. Perdew, and Mel Levy

Phys. Rev. A 53, R2915(R) – Published 1 May 1996

Abstract

The exact electronic ground-state density and external potential are used to improve the accuracy of approximate density functionals. Our approach combines the advantages that the exact exchange-correlation energy functional is more local for full-coupling strength than for the coupling-constant average, and that knowledge of the exact virial can be used to reduce the exchange energy error by a factor of 2.

Received 23 August 1995

DOI:https://doi.org/10.1103/PhysRevA.53.R2915

Authors & Affiliations

Kieron Burke^* and John P. Perdew

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

Mel Levy

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

^*Permanent address after July 1, 1996: Department of Chemistry, Rutgers University, Camden, NJ 08102.

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Vol. 53, Iss. 5 — May 1996

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