How to Improve Functionals in Density Functional Theory? ---Formalism and Benchmark Calculation---

Abstract

We proposed in Ref. [arXiv:1812.09285v2] a way to improve energy density functionals in the density functional theory based on the combination of the inverse Kohn-Sham method and the density functional perturbation theory. In this proceeding, we mainly focus on the results for the $\mathrm{Ar}$ and $\mathrm{Kr}$ atoms.

International Nuclear Physics Conference 2019 (INPC2019)

References in corpus (1)

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