Accurate and Numerically Efficient rSCAN Meta-Generalized Gradient Approximation.

J Phys Chem Lett

Department of Physics and Engineering Physics, Tulane University, New Orleans, Louisiana 70118, United States.

Published: October 2020

The recently proposed rSCAN functional [ 2019 150, 161101] is a regularized form of the SCAN functional [ 2015 115, 036402] that improves SCAN's numerical performance at the expense of breaking constraints known from the exact exchange-correlation functional. We construct a new meta-generalized gradient approximation by restoring exact constraint adherence to rSCAN. The resulting functional maintains rSCAN's numerical performance while restoring the transferable accuracy of SCAN.

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http://dx.doi.org/10.1021/acs.jpclett.0c02405DOI Listing

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