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arXiv · 2204.11717

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

Jinliang Ning·Manish Kothakonda·James W. Furness·Aaron D. Kaplan·Sebastian Ehlert·Jan Gerit Brandenburg·John P. Perdew·Jianwei Sun
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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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Jinliang Ning, Manish Kothakonda, James W. Furness, Aaron D. Kaplan, Sebastian Ehlert, Jan Gerit Brandenburg, John P. Perdew, Jianwei Sun. 2022-07-24. Workhorse minimally-empirical dispersion-corrected density functional, with tests for weakly-bound systems: r$^{2}$SCAN+rVV10. https://doi.org/10.1103/physrevb.106.075422

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