Accurate and numerically efficient r${}^2$SCAN meta-generalized gradient approximation

Abstract

The recently proposed rSCAN functional [J. Chem. Phys. 150, 161101 (2019)] is a regularized form of the SCAN functional [Phys. Rev. Lett. 115, 036402 (2015)] 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.

To appear in the Journal of Physical Chemistry Letters. Updates to the main text for clarity regarding the interpolation functions. TPSS data added throughout for comparison. VASP real-space convergence test, determination of regularization parameter eta, additional figures and data added to Supplementary Material

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