Tests for new ionization formula in density functional theory

Á Nagy, M. Levy

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

A new approach by Levy and Görling (Phys. Rev. B 53 (1996) 969) is applied to compute the ionization energy of neutral atoms. An iterative method is used to determine the necessary Kohn-Sham potential from the Hartree-Fock density. The ionization energies obtained from the new formula are generally superior to those from ΔEHF and from highest occupied Hartree-Fock orbital energies.

Original languageEnglish
Pages (from-to)313-315
Number of pages3
JournalChemical Physics Letters
Volume296
Issue number3-4
DOIs
Publication statusPublished - Nov 6 1998

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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