一种性能良好、低成本的元GGA密度泛函的自旋交叉
Spin-Crossover From a Well-Behaved, Low-Cost meta-GGA Density Functional
摘要：
最近的主要修改，r $^2$扫描，扫描（强约束和适当规范）的元GGA交换相关功能的示出给更好的自旋交叉电子能量（高自旋减去低自旋）的基准数据集上比原来的扫描。解轨道对应的r $^2$ SCAN-L几乎与SCAN一样好，并且在周期有界系统中快得多。因此，推荐了一种平衡处理分子和周期性自旋交叉的组合策略。
英文摘要：
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.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
