论文标题
从举止良好，低成本的元ggga密度功能的旋转交叉
Spin-Crossover From a Well-Behaved, Low-Cost meta-GGA Density Functional
论文作者
论文摘要
最近，最近的重大修改为r $^2 $扫描，显示了比原始扫描相比，在基准数据集上，scan（严格约束且适当地规范）的元GGGA交换相关函数可在基准数据集上具有更好的自旋 - 跨性电子能（高自旋负低自旋）。 DeOrbitalized对应物R $^2 $ SCAN-L几乎与扫描一样好，并且在定期界限的系统中更快。因此，建议制定一种平衡分子和周期性自旋分裂的组合策略。
The recent major modification, r$^2$SCAN, of the SCAN (strongly constrained and appropriately normed) meta-GGA exchange-correlation functional is shown to give substantially better spin-crossover electronic energies (high spin minus low spin) on a benchmark data set than the original SCAN. The deorbitalized counterpart r$^2$SCAN-L is almost as good as SCAN and much faster in periodically bounded systems. A combination strategy for balanced treatment of molecular and periodic spin-crossover therefore is recommended.
