Measuring density-driven errors using Kohn-Sham inversion

2020/04/24 by Seungsoo Nam, Nam, Seungsoo, Suhwan Song +5 · 1 citation
Physics and Astronomy · Chemistry · #Advanced Chemical Physics Studies #Advanced NMR Techniques and Applications #Physics of Superconductivity and Magnetism

paper · pdf · doi:10.48550/arxiv.2004.11595

Abstract

Kohn-Sham inversion, that is, the finding of the exact Kohn-Sham potential for a given density, is difficult in localized basis sets. We study the precision and reliability of several inversion schemes, finding estimates of density-driven errors at a useful level of accuracy. In typical cases of substantial density-driven errors, HF-DFT is almost as accurate as DFT evaluated on CCSD(T) densities. A simple approximation in practical HF-DFT also makes errors much smaller than the density-driven errors being calculated. Two paradigm examples, stretched NaCl and the HO⋅Cl^- radical, illustrate just how accurate HF-DFT is.

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