Abstract:Kohn-Sham inversion, in which the effective Kohn-Sham mean-field potential is found for a given density, provides insights into the nature of exact density functional theory (DFT) that can be exploited for the development of density functional approximations. Unfortunately, and despite significant and sustained progress in both theory and software libraries, KS inversion remains rather difficult in practice, and especially in finite basis sets. The present work presents a Kohn-Sham inversion method, dubbed the… Show more
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