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

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

doi:10.1063/5.0005781

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

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

Authors

T.J. Callow

N.N. Lathiotakis

Dr Nikitas Gidopoulos nikitas.gidopoulos@durham.ac.uk
Associate Professor

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
Related Public URLs	https://arxiv.org/abs/2002.12145

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Copyright Statement
© 2020 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in Callow, T.J., Lathiotakis, N.N. & Gidopoulos, N.I. (2020). Density-inversion method for the Kohn-Sham potential: role of the screening density. The Journal of Chemical Physics 152(16): 164114 and may be found at https://doi.org/10.1063/5.0005781