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

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

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


Authors

T.J. Callow

N.N. Lathiotakis



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






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