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.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry