Workhorse minimally empirical dispersion-corrected density functional with tests for weakly bound systems: r2SCAN +rVV 10
Abstract
SCAN +rVV 10 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 r2SCAN functional was devised as a revised form of SCAN with improved numerical stability. In this work, we refit the rVV10 functional to optimize the r2SCAN +rVV 10 vdW density functional and test its performance for molecular interactions and layered materials. Our molecular tests demonstrate that r2SCAN +rVV 10 outperforms its predecessor SCAN +rVV 10 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 +rVV 10 yields excellent interlayer binding energies and phonon dispersions for layered materials.
- Publication:
-
Physical Review B
- Pub Date:
- August 2022
- DOI:
- 10.1103/PhysRevB.106.075422
- arXiv:
- arXiv:2204.11717
- Bibcode:
- 2022PhRvB.106g5422N
- Keywords:
-
- Condensed Matter - Materials Science;
- Condensed Matter - Soft Condensed Matter;
- Physics - Atomic and Molecular Clusters;
- Physics - Computational Physics
- E-Print:
- doi:10.1103/PhysRevB.106.075422