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arXiv · 1908.09063

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

Tomoya Naito·Daisuke Ohashi·Haozhao Liang
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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.

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Tomoya Naito, Daisuke Ohashi, Haozhao Liang. 2019-08-24. How to Improve Functionals in Density Functional Theory? ---Formalism and Benchmark Calculation---. https://doi.org/10.1088/1742-6596/1643/1/012149

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