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Improvement of functionals in density functional theory by the inverse Kohn–Sham method and density functional perturbation theory by Naito, Tomoya; Ohashi, Daisuke; Liang, Haozhao is a Physics and Astronomy article available to read on EtoBox.

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We propose a way to improve energy density functionals (EDFs) in 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.

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Author

Naito, Tomoya; Ohashi, Daisuke; Liang, Haozhao

Publisher

Institute of Physics; IOP Publishing; Institute of Physics Publishing (ISSN 0953-4075)

Published

2019

Language

EN

Field

Physics and Astronomy (Physical Sciences)