Quantifying Density Errors in DFT (bibtex)
by Eunji Sim, Suhwan Song, and Kieron Burke
Abstract:
We argue that any general mathematical measure of density error, no matter how reasonable, is too arbitrary to be of universal use. However, the energy functional itself provides a universal relevant measure of density errors. For the self- consistent density of any Kohn−Sham calculation with an approximate functional, the theory of density-corrected density functional theory (DC-DFT) provides an accurate, practical estimate of this ideal measure. We show how to estimate the significance of the density-driven error even when exact densities are unavailable. In cases with large density errors, the amount of exchange-mixing is often adjusted, but we show that this is unnecessary. Many chemically relevant examples are given.
Reference:
Quantifying Density Errors in DFT Eunji Sim, Suhwan Song, and Kieron Burke, J. Phys. Chem. Lett 9, 6385-6392 (2018).
Bibtex Entry:
@article{SSB18,
	Pub-num 	   = {189},
	Title 		   = {Quantifying Density Errors in DFT},
	Author 		   = {Eunji Sim, Suhwan Song, and Kieron Burke},
	Abstract 	   = {We argue that any general mathematical measure of density error, no matter how reasonable, is too arbitrary to be of universal use. However, the energy functional itself provides a universal relevant measure of density errors. For the self-
consistent density of any Kohn−Sham calculation with an approximate functional, the theory of density-corrected density functional theory (DC-DFT) provides an accurate, practical estimate of this ideal measure. We show how to estimate the significance of the density-driven error even when exact densities are unavailable. In cases with large density errors, the amount of exchange-mixing is often adjusted, but we show that this
is unnecessary. Many chemically relevant examples are given.},
	Doi 		   = {10.1021/acs.jpclett.8b02855},
%%	Issn		   = {},
	Year 		   = {2018},
	Month 		   = {October},
	Journal		   = {J. Phys. Chem. Lett},
	Volume 		   = {9},
%%	Issue 		   = {},
%%	Number 		   = {},
	Pages 		   = {6385-6392},
	Publisher 	   = {American Chemical Society},
	Url 		   = {
https://pubs.acs.org/articlesonrequest/AOR-Q7HihPDZjeVmKCr9vmJS},
	arXiv		   = {1809.10347},
%%	keywords 	   = {}
%%}
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