Screened-exchange functional for the uniform-density electron gas

Academic Article

Abstract

  • We examine the Wannier-function formulation of the self-interaction correction to the local-spin-density approximation (LSDA) for a uniform-density electron gas. We find that the formulation yields results with the following interesting features: (1) an eigenvalue spectrum, μ(k), closer to that of the Hartree-Fock approximation than that of the LSDA except near the Fermi level, (2) a k-dependent exchange contribution to μ(k) similar to the Hartree-Fock exchange, and (3) a density-of-states (DOS) which resembles that of the LSDA for energies near k=0 but which takes on the shape of the Hartree-Fock DOS near the Fermi level. We relate these features to a reduction of the effective screening of the long-range Coulomb interaction which occurs in the LSDA. © 1987 The American Physical Society.
  • Authors

    Published In

    Digital Object Identifier (doi)

    Author List

  • Harrison JG
  • Start Page

  • 987
  • End Page

  • 995
  • Volume

  • 35
  • Issue

  • 3