论文标题
描述磁性时的元ggga功能的缺点
Shortcomings of meta-GGA functionals when describing magnetism
论文作者
论文摘要
最近的几项研究表明，扫描是一种属于元化梯度近似（MGGA）家族的功能，导致巡回铁磁金属中显着高估的磁矩。但是，这种行为并不是MGGA近似水平固有的，例如，TPSS不会导致如此严重的高估。为了更广泛地了解MGGA功能在磁性方面的准确性，我们将评估扩展到更多功能，还将评估扩展到抗铁磁固体。结果表明，要描述磁性，与GGA相比，使用MGGA功能总体上没有真正的优势。对于两种类型的近似值，铁磁金属的改善必然伴随着抗铁磁绝缘子的恶化（低估），反之亦然。我们还提供了一些分析，以便更详细地了解功能的数学形式与结果之间的关系。
Several recent studies have shown that SCAN, a functional belonging to the meta-generalized gradient approximation (MGGA) family, leads to significantly overestimated magnetic moments in itinerant ferromagnetic metals. However, this behavior is not inherent to the MGGA level of approximation since TPSS, for instance, does not lead to such severe overestimations. In order to provide a broader view of the accuracy of MGGA functionals for magnetism, we extend the assessment to more functionals, but also to antiferromagnetic solids. The results show that to describe magnetism there is overall no real advantage in using a MGGA functional compared to GGAs. For both types of approximation, an improvement in ferromagnetic metals is necessarily accompanied by a deterioration (underestimation) in antiferromagnetic insulators, and vice-versa. We also provide some analysis in order to understand in more detail the relation between the mathematical form of the functionals and the results.
