Workhorse minimally-empirical dispersion-corrected density functional, with tests for weakly-bound systems: r${}^2$SCAN+rVV10

Abstract

SCAN+rVV10 has been demonstrated to be a versatile van der Waals (vdW) density functional that delivers good predictions of both energetic and structural properties for many types of bonding. Recently, the r${}^2$SCAN functional has been devised as a revised form of SCAN with improved numerical stability. In this work, we refit the rVV10 functional to optimize the r${}^2$SCAN+rVV10 vdW density functional, and test its performance for molecular interactions and layered materials. Our molecular tests demonstrate that r${}^2$SCAN+rVV10 outperforms its predecessor SCAN+rVV10 in both efficiency (numerical stability) and accuracy. This good performance is also found in lattice constant predictions. In comparison with benchmark results from higher-level theories or experiments, r${}^2$SCAN+rVV10 yields excellent interlayer binding energies and phonon dispersions for layered materials.

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