Relationship between Slater and Kohn-Sham exchange potentials

Leonard Kleinman
Phys. Rev. B 49, 14197 – Published 15 May 1994
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Abstract

It is shown that an exchange potential proposed by Slater in 1951 can be obtained as the partial functional derivative with respect to charge density of an exchange energy functional. Calculations on atomic neon demonstrate that this potential yields considerably better eigenvalues and total energies than the local-density approximation and remarkably better results when applied to valence electrons only. Its application to solids or liquids is shown to be computationally straightforward.

  • Received 22 February 1994

DOI:https://doi.org/10.1103/PhysRevB.49.14197

©1994 American Physical Society

Authors & Affiliations

Leonard Kleinman

  • Department of Physics, The University of Texas, Austin, Texas 78712-1081

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Issue

Vol. 49, Iss. 20 — 15 May 1994

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