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

2019/08/24 by Tomoya Naito, Daisuke Ohashi, Haozhao Liang
Chemistry · Physics and Astronomy · #Advanced Chemical Physics Studies #Advanced Physical and Chemical Molecular Interactions #Benchmark (surveying) #Crystallography and molecular interactions #Density functional theory #Energy (signal processing) #Focus (optics) #Inverse #Orbital-free density functional theory #Perturbation theory (quantum mechanics) #cond-mat.str-el #nucl-th #physics.atom-ph #physics.chem-ph #physics.comp-ph

paper · pdf · doi:10.1088/1742-6596/1643/1/012149

published in Journal of Physics Conference Series 1643(1), 012149 (IOP Publishing) · International Nuclear Physics Conference 2019 (INPC2019)

arxiv created 2019/08/24 · openalex created_date 2019/08/29 · openalex publication_date 2020/12/01 · arxiv updated 2020/12/24 · openalex updated_date 2026/08/05

Abstract

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.

Citations

• Improvement of functionals in density functional theory by the inverse Kohn–Sham method and density functional perturbation theory
• Forces in Molecules
• Self-consistent mean-field models for nuclear structure
• Note on Exchange Phenomena in the Thomas Atom
• Self-Consistent Equations Including Exchange and Correlation Effects