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Workhorse minimally empirical dispersion-corrected density functional with tests for weakly bound systems: r2SCAN+rVV10
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DOI：10.1103/PhysRevB.106.075422.png)
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Abstract
En 中文
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.
Keywords:
DER-WAALS INTERACTIONS
POTENTIAL-ENERGY CURVES
ACCURATE
EXCHANGE
DIMERS
RAMAN
Journal
IF:
3.7
Papers:
15.4W
Citations:
41.0W
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