论文标题
主力最低经验分散校正的密度功能，对弱结合系统进行测试：r $^{2} $ scan+rvv10
Workhorse minimally-empirical dispersion-corrected density functional, with tests for weakly-bound systems: r$^{2}$SCAN+rVV10
论文作者
论文摘要
扫描+RVV10已被证明是一种多功能的范德华（VDW）密度功能，可为许多类型的键合提供对能量和结构特性的良好预测。最近，R $^{2} $扫描功能已被设计为具有改进数值稳定性的修订形式的扫描形式。在这项工作中，我们对RVV10功能进行了重新启动，以优化R $^{2} $ SCAN+RVV10 VDW密度功能，并测试其在分子相互作用和分层材料的性能。我们的分子测试表明，r $^{2} $ scan+rvv10在效率（数值稳定性）和准确性方面优于其前身扫描+RVV10。在晶格恒定预测中也可以找到这种良好的性能。与高级理论或实验的基准结果相比，r $^{2} $扫描+RVV10可为分层材料提供出色的层间结合能和声子分散体。
SCAN+rVV10 has been demonstrated to be a versatile van der Waals (vdW) density functional that delivers good predictions of both energetic and structural properties for many types of bonding. Recently, the r$^{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.
