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

We present a method to invert a given density and find the Kohn-Sham (KS) potential in Density Functional Theory (DFT) which shares that density. Our method employs the concept of screening density, which is naturally constrained by the inversion procedure and thus ensures the density being inverted...

Full description

Saved in:
Bibliographic Details
Published inarXiv.org
Main Authors Callow, Timothy J, Lathiotakis, Nektarios N, Gidopoulos, Nikitas I
Format Paper Journal Article
LanguageEnglish
Published Ithaca Cornell University Library, arXiv.org 08.04.2020
Subjects
Asymptotic methods
Asymptotic properties
Constraints
Density functional theory
Physics - Chemical Physics
Screening
Online AccessGet full text

Cover

More Information
Summary:We present a method to invert a given density and find the Kohn-Sham (KS) potential in Density Functional Theory (DFT) which shares that density. Our method employs the concept of screening density, which is naturally constrained by the inversion procedure and thus ensures the density being inverted leads to a smooth KS potential with correct asymptotic behaviour. We demonstrate the applicability of our method by inverting both local (LDA) 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.
ISSN:2331-8422
DOI:10.48550/arxiv.2002.12145