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  5. Workhorse minimally empirical dispersion-corrected density functional with tests for weakly bound systems: <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msup><mml:mrow><mml:mi mathvariant="normal">r</mml:mi></mml:mrow><mml:mn>2</mml:mn></mml:msup><mml:mi>SCAN</mml:mi><mml:mo>+</mml:mo><mml:mrow><mml:mi>rVV</mml:mi><mml:mn>10</mml:mn></mml:mrow></mml:mrow></mml:math>

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Article
lv
2022

Workhorse minimally empirical dispersion-corrected density functional with tests for weakly bound systems: <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msup><mml:mrow><mml:mi mathvariant="normal">r</mml:mi></mml:mrow><mml:mn>2</mml:mn></mml:msup><mml:mi>SCAN</mml:mi><mml:mo>+</mml:mo><mml:mrow><mml:mi>rVV</mml:mi><mml:mn>10</mml:mn></mml:mrow></mml:mrow></mml:math>

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lv
2022
Vol 106 (7)
Vol. 106
DOI: 10.1103/physrevb.106.075422

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Jianwei Sun
Jianwei Sun

Tulane University

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Jinliang Ning
Manish Kothakonda
James W. Furness
+5 more

Abstract

$\mathrm{SCAN}+\mathrm{rVV}10$ 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 ${\mathrm{r}}^{2}\mathrm{SCAN}$ functional was devised as a revised form of SCAN with improved numerical stability. In this work, we refit the rVV10 functional to optimize the ${\mathrm{r}}^{2}\mathrm{SCAN}+\mathrm{rVV}10$ vdW density functional and test its performance for molecular interactions and layered materials. Our molecular tests demonstrate that ${\mathrm{r}}^{2}\mathrm{SCAN}+\mathrm{rVV}10$ outperforms its predecessor $\mathrm{SCAN}+\mathrm{rVV}10$ 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, ${\mathrm{r}}^{2}\mathrm{SCAN}+\mathrm{rVV}10$ yields excellent interlayer binding energies and phonon dispersions for layered materials.

How to cite this publication

Jinliang Ning, Manish Kothakonda, James W. Furness, Aaron D. Kaplan, Sebastian Ehlert, Jan Gerit Brandenburg, John P Perdew, Jianwei Sun (2022). Workhorse minimally empirical dispersion-corrected density functional with tests for weakly bound systems: <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msup><mml:mrow><mml:mi mathvariant="normal">r</mml:mi></mml:mrow><mml:mn>2</mml:mn></mml:msup><mml:mi>SCAN</mml:mi><mml:mo>+</mml:mo><mml:mrow><mml:mi>rVV</mml:mi><mml:mn>10</mml:mn></mml:mrow></mml:mrow></mml:math>. , 106(7), DOI: https://doi.org/10.1103/physrevb.106.075422.

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Publication Details

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Article

Year

2022

Authors

8

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0

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0

Language

lv

DOI

https://doi.org/10.1103/physrevb.106.075422

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