Tests for new ionization formula in density functional theory

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.