Density-inversion method for the Kohn-Sham potential: role of the screening density

Callow, T.J.; Lathiotakis, N.N.; Gidopoulos, N.I.

Abstract

We present a method to invert a given density and find the Kohn–Sham (KS) potential in Density Functional Theory (DFT) that shares the density. Our method employs the concept of screening density, which is naturally constrained by the inversion procedure and thus ensures that the density being inverted leads to a smooth KS potential with correct asymptotic behavior. We demonstrate the applicability of our method by inverting both local and non-local (Hartree–Fock and coupled cluster) densities; we also show how the method can be used to mitigate the effects of self-interactions in common DFT potentials with appropriate constraints on the screening density.

Citation

Callow, T., Lathiotakis, N., & Gidopoulos, N. (2020). Density-inversion method for the Kohn-Sham potential: role of the screening density. The Journal of Chemical Physics, 152(16), Article 164114. https://doi.org/10.1063/5.0005781

• Journal Article Type: Article
• Acceptance Date: Apr 7, 2020
• Online Publication Date: Apr 29, 2020
• Publication Date: Apr 30, 2020
• Deposit Date: Apr 30, 2020
• Publicly Available Date: Apr 29, 2021
• Journal: Journal of Chemical Physics
• Print ISSN: 0021-9606
• Electronic ISSN: 1089-7690
• Publisher: American Institute of Physics
• Peer Reviewed: Peer Reviewed
• Volume: 152
• Issue: 16
• Article Number: 164114
• DOI: https://doi.org/10.1063/5.0005781
• Public URL: https://durham-repository.worktribe.com/output/1303033
• Related Public URLs: https://arxiv.org/abs/2002.12145