论文标题
固体中的元ggga性能几乎是GGA的成本
Meta-GGA Performance in Solids at Almost GGA Cost
论文作者
论文摘要
最近的修改r $^2 $扫描，扫描（严格限制且适当的规范）元与GGGA交换相关功能大多消除了数值不稳定性和扫描所表现出的随之而来的集成网格敏感性。在这里，我们表明，扫描到扫描-L（具有密度拉普拉斯依赖性的扫描）的成功脱纤维化直接延续，以产生R $^2 $ scan-l。一个主要的好处是，高迭代计数是在r $^2 $ scan-l中消除了阻碍使用SCAN-L。因此，它在计算上比其轨道依赖性先例更快。验证数据的分子热，键长和振动频率（分别为G3/99X，T96-R，T82-F测试集）和晶格常数的验证数据，以及凝聚力（55个固体）和40固体（用于40固体）。此外，我们表明，扫描中BCC FE的过度磁化在R $^2 $扫描中持续存在，但与Scan-L一样，在R $^2 $ SCAN-L中没有出现。
A recent modification, r$^2$SCAN, of the SCAN (strongly constrained and appropriately normed) meta-GGA exchange-correlation functional mostly eliminates numerical instabilities and attendant integration grid sensitivities exhibited by SCAN. Here we show that the successful deorbitalization of SCAN to SCAN-L (SCAN with density Laplacian dependence) carries over directly to yield r$^2$SCAN-L. A major benefit is that the high iteration counts that hindered use of SCAN-L are eliminated in r$^2$SCAN-L. It therefore is a computationally much faster meta-GGA than its orbital-dependent antecedent. Validation data for molecular heats of formation, bond lengths, and vibration frequencies (G3/99X, T96-R, T82-F test sets respectively) and on lattice constants, and cohesive energies (for 55 solids) and bulk moduli (for 40 solids) are provided. In addition, we show that the over-magnetization of bcc Fe from SCAN persists in r$^2$SCAN but does not appear in r$^2$SCAN-L, just as with SCAN-L.
