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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