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

Callow, Timothy J.; Lathiotakis, Nektarios; Gidopoulos, Nikitas I.

doi:10.1063/5.0005781

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

MPS-Authors

Callow, Timothy J.
Max Planck Institute of Microstructure Physics, Max Planck Society;

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https://doi.org/10.1063/5.0005781
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Citation

Callow, T. J., Lathiotakis, 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. doi:10.1063/5.0005781.

Cite as: https://hdl.handle.net/21.11116/0000-0008-7EC6-C

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.