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.

17 pages, 5 figures, 5 tables

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Cited by in corpus (9)

• Inverse Kohn-Sham Density Functional Theory: Progress and Challenges
• KS-pies: Kohn-Sham Inversion Toolkit
• Building Kohn-Sham potentials for ground and excited states
• Toward ab initio charge symmetry breaking in nuclear energy density functionals
• A first step in the nuclear inverse Kohn-Sham problem: from densities to potentials
• Nuclear energy density functionals from empirical ground-state densities
• The complete inverse Kohn-Sham problem: from the density to the energy
• How to Improve Functionals in Density Functional Theory? ---Formalism and Benchmark Calculation---
• Charge symmetry breaking effects of $\omega$-${\rho }^0$ mixing in relativistic mean-field model