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cond-mat.mtrl-sci2020
Comparison of regularized SCAN functional with SCAN functional with and without self-interaction for a wide-array of properties
Yoh Yamamoto, Alan Salcedo, Carlos M. Diaz +3
The Strongly Constrained and Appropriately Normed (SCAN) functional is a non-empirical meta-generalized-gradient approximation (meta-GGA) functional that satisfies all the known co…
cond-mat.mtrl-sci2019★ 75 cited
A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correction
Rajendra R. Zope, Yoh Yamamoto, Carlos Diaz +5
Self-interaction (SI) error, which results when exchange-correlation contributions to the total energy are approximated, limits the reliability of many density functional approxima…