Quantum-Mechanical Interpretation of the Exchange-Correlation Potential of Kohn-Sham Density-Functional Theory

Manoj K. Harbola; Viraht Sahni

doi:10.1103/PhysRevLett.62.489

Quantum-Mechanical Interpretation of the Exchange-Correlation Potential of Kohn-Sham Density-Functional Theory

Manoj K. Harbola and Viraht Sahni

Phys. Rev. Lett. 62, 489 – Published 30 January 1989

Abstract

We interpret the exchange-correlation potential of Kohn-Sham density-functional theory to be the work required to move an electron against the electric field of its Fermi-Coulomb hole charge distribution. We substantiate this interpretation in the exchange-only approximation by proving the satisfaction of a necessary condition as well as by application to few-electron atomic and many-electron metallic surface systems. This interpretation also provides insights into the exact Slater exchange potential.

Received 4 January 1988

DOI:https://doi.org/10.1103/PhysRevLett.62.489

Authors & Affiliations

Manoj K. Harbola and Viraht Sahni

Department of Physics, Brooklyn College of the City University of New York, Brooklyn, New York 11210, and The Graduate School and University Center of the city University of New York, 33 West 42nd Street, New York, New York 10036