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arXiv · 2002.12145

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

Timothy J. Callow·Nektarios N. Lathiotakis·Nikitas I. Gidopoulos
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Abstract

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.

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Timothy J. Callow, Nektarios N. Lathiotakis, Nikitas I. Gidopoulos. 2020-02-27. Density-inversion method for the Kohn-Sham potential: role of the screening density. https://doi.org/10.1063/5.0005781

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