范德瓦尔斯力
密度泛函理论
理论(学习稳定性)
格子(音乐)
水准点(测量)
材料科学
色散(光学)
计算机科学
物理
算法
分子
机器学习
量子力学
光学
声学
大地测量学
地理
作者
Jinliang Ning,Manish Kothakonda,James W. Furness,Aaron D. Kaplan,Sebastian Ehlert,Jan Gerit Brandenburg,John P. Perdew,Jianwei Sun
出处
期刊:Physical review
[American Physical Society]
日期:2022-08-23
卷期号:106 (7)
被引量:55
标识
DOI:10.1103/physrevb.106.075422
摘要
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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