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 rSCAN 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 rSCAN+rVV10 vdW density functional, and test its performance for molecular interactions and layered materials. Our molecular tests demonstrate that rSCAN+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, rSCAN+rVV10 yields excellent interlayer binding energies and phonon dispersions for layered materials.
Keywords
Cite
@article{arxiv.2204.11717,
title = {Workhorse minimally-empirical dispersion-corrected density functional, with tests for weakly-bound systems: r$^{2}$SCAN+rVV10},
author = {Jinliang Ning and Manish Kothakonda and James W. Furness and Aaron D. Kaplan and Sebastian Ehlert and Jan Gerit Brandenburg and John P. Perdew and Jianwei Sun},
journal= {arXiv preprint arXiv:2204.11717},
year = {2022}
}