Improvement of functionals in density functional theory by the inverse Kohn--Sham method and density functional perturbation theory

Abstract

We propose a way to improve energy density functionals (EDFs) in the density functional theory based on the combination of the inverse Kohn--Sham method and the density functional perturbation theory. Difference between the known EDF and the exact one is treated as the first-order perturbation. As benchmark calculations, we reproduce the theoretical exchange and correlation functionals in the local density approximation. Systems of noble-gas atoms are used for benchmark calculations, and the ground-state energies and densities, as well as the functionals, are reproduced with good accuracies.

Comments: 17 pages, 5 figures, 5 tables