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

TL;DR

This paper discusses a method to enhance energy density functionals in density functional theory by combining inverse Kohn-Sham and perturbation theory, with results on argon and krypton atoms.

Contribution

It introduces a novel approach to improve functionals in DFT using inverse Kohn-Sham and perturbation theory, with benchmark calculations on noble gas atoms.

Findings

Improved energy functionals for Ar and Kr atoms.

Benchmark results demonstrating enhanced accuracy.

Method shows promise for broader applications.

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.