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

  title={Density-inversion method for the Kohn-Sham potential: Role of the screening density.},
  author={Timothy J Callow and Nektarios N. Lathiotakis and Nikitas I. Gidopoulos},
  journal={The Journal of chemical physics},
  volume={152 16},
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… 
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