Accurate and Numerically Efficient r2SCAN Meta-Generalized Gradient Approximation

Abstract The recently proposed rSCAN functional [J. Chem. Phys.2019150, 161101. ] is a regularized form of the SCAN functional [ Phys. Rev. Lett.2015115, 036402.] that improves SCAN’s numerical performance at the expense of breaking constraints known from the exact exchange–correlation functional. W... View More