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physics.chem-ph2019
How to Improve Functionals in Density Functional Theory? ---Formalism and Benchmark Calculation---
Tomoya Naito, Daisuke Ohashi, Haozhao Liang
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 t…
physics.chem-ph2018★ 16 cited
Improvement of functionals in density functional theory by the inverse Kohn--Sham method and density functional perturbation theory
Tomoya Naito, Daisuke Ohashi, Haozhao Liang
We propose a way to improve energy density functionals (EDFs) in the density functional theory based on the combination of the inverse Kohn--Sham method and the density functional…