Energy differences between Kohn-Sham and Hartree-Fock wave functions yielding the same electron density.

  title={Energy differences between Kohn-Sham and Hartree-Fock wave functions yielding the same electron density.},
  author={G{\"o}rling and Ernzerhof},
  journal={Physical review. A, Atomic, molecular, and optical physics},
  volume={51 6},
  • Görling, Ernzerhof
  • Published 1995
  • Physics, Medicine
  • Physical review. A, Atomic, molecular, and optical physics
Kohn-Sham wave functions yielding the Hartree-Fock ground-state densities of alkaline-earth and noble-gas atoms are calculated. From the Kohn-Sham wave functions the corresponding noninteracting kinetic energies and the exchange energies are calculated according to the density-functional definition. The difference between the density-functional and the Hartree-Fock exchange energies for a given electron density is found to be surprisingly small. This justifies, at least for the systems studied… Expand
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