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

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, , Citation Tomoya Naito et al 2020 J. Phys.: Conf. Ser. 1643 012149 DOI 10.1088/1742-6596/1643/1/012149

1742-6596/1643/1/012149

Abstract

We proposed in Ref. [J. Phys. B 39, 13120 (2019)] 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 Ar and Kr atoms.

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10.1088/1742-6596/1643/1/012149