[Submitted on 24 Aug 2019] (cross-list from physics.chem-ph)
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 the density functional perturbation theory. In this proceeding, we mainly focus on the results for the and atoms.
- Comments:
- International Nuclear Physics Conference 2019 (INPC2019)
- Subjects:
- physics.chem-ph (physics.chem-ph); Strongly Correlated Electrons (cond-mat.str-el); Nuclear Theory (nucl-th); Atomic Physics (physics.atom-ph); Computational Physics (physics.comp-ph)
- arXiv:
- 1908.09063 [pdf]