Improvement of functionals in density functional theory by the inverse Kohn–Sham method and density functional perturbation theory

2018/12/31 by Tomoya Naito, Daisuke Ohashi, Haozhao Liang · 1 citation
Chemistry · Mathematics · Physics and Astronomy · #Advanced Chemical Physics Studies #Advanced NMR Techniques and Applications #Classical mechanics #Density functional theory #Functional theory #Geometry #Hybrid functional #Inverse #Kohn–Sham equations #Mathematics #Orbital-free density functional theory #Perturbation theory (quantum mechanics) #Physics #Quantum mechanics #Rare-earth and actinide compounds #Time-dependent density functional theory #cond-mat.str-el #nucl-th #physics.atom-ph #physics.chem-ph #physics.comp-ph

paper · pdf · doi:10.1088/1361-6455/ab4eef

published as J. Phys. B 52, 245003 (2019) · 17 pages, 5 figures, 5 tables

openalex publication_date 2019/10/17 · arxiv created 2019/11/21 · arxiv updated 2019/11/22 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05

Abstract

Abstract 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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Cited by

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