期刊
PHYSICAL REVIEW B
卷 106, 期 7, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.106.075422
关键词
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资金
- U.S. Department of Energy (DOE) , Office of Science (OS) , Basic Energy Sciences (BES)
- U.S. National Science Foundation (NSF) [DMR-2042618]
- U.S. DOE, Office of Science, BES [DE-SC0012575]
- Temple University
- U.S. NSF [DMR-1939528]
This article introduces an optimized van der Waals density functional, r(2)SCAN + rVV10, and tests its performance in molecular interactions and layered materials. Experimental results demonstrate that r2SCAN + rVV10 outperforms its predecessor in terms of efficiency and accuracy.
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.
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