Measuring density-driven errors using Kohn-Sham inversion (bibtex)

by Seungsoo Nam, Suhwan Song, Eunji Sim, and Kieron Burke

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.

Reference:

Measuring density-driven errors using Kohn-Sham inversion Seungsoo Nam, Suhwan Song, Eunji Sim, and Kieron Burke, Submitted (2020).

Bibtex Entry:

@article{NSSB20, Pub-num = {198}, Title = {Measuring density-driven errors using Kohn-Sham inversion}, Author = {Seungsoo Nam, Suhwan Song, Eunji Sim, and Kieron Burke}, 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.}, %% Doi = {}, %% Issn = {}, Year = {2020}, Month = {April}, Journal = {Submitted}, %% Volume = {}, %% Issue = {}, %% Number = {}, %% Pages = {}, %% Publisher = {}, %% Url = {}, arXiv = {arXiv:2004.11595}, %% keywords = {} %%}

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