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, Journal of Chemical Theory and Computation 16, 5014-5023 (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 		   = {10.1021/acs.jctc.0c00391},
%%	Issn		   = {},
	Year 		   = {2020},
	Month 		   = {August},
	Journal		   = {Journal of Chemical Theory and Computation},
	Volume 		   = {16},
	Issue 		   = {8},
%%	Number 		   = {},
	Pages 		   = {5014-5023},
	Publisher 	   = {American Chemical Society},
	Url 		   = {https://doi.org/10.1021/acs.jctc.0c00391},
	arXiv		   = {arXiv:2004.11595},
%%	keywords 	   = {}
}
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