Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 9, Issue 22, Pages 6385-6392Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.8b02855
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Funding
- Korean Research Foundation [2017R1A2B2003552]
- NSF [CHEM 1464795]
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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.
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