Measuring density-driven errors using Kohn-Sham inversion

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$\cdot$Cl${}^{-}$ radical, illustrate just how accurate HF-DFT is.

arXiv comment11 pages, 4 figures

References in corpus (6)

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• Quantifying Density Errors in DFT
• The Importance of being consistent
• Reduction of Electronic Wavefunctions to Kohn-Sham Effective Potentials