Workhorse minimally empirical dispersion-corrected density functional with tests for weakly bound systems: r2SCAN+rVV10

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 was 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 molec-ular interactions and layered materials. Our molecular tests demonstrate that r2SCAN + 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, r2SCAN + rVV10 yields excellent interlayer binding energies and phonon dispersions for layered materials.

Automated summary

This article introduces an optimized van der Waals density functional, r(2)SCAN + rVV10, and tests its performance in molecular interactions and layered materials. Experimental results demonstrate that r2SCAN + rVV10 outperforms its predecessor in terms of efficiency and accuracy.