Implementing and testing the AM05 spin density functional
Implementing and testing the AM05 spin density functional
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DOI：
10.1103/physrevb.79.155101
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发表时间：
2009-04-01
影响因子：
3.7
通讯作者：
Armiento, Rickard
中科院分区：
文献类型：
--
作者：
Mattsson, Ann E.;Armiento, Rickard
我们证明了AM05密度泛函[R. Armiento和A. E. Mattsson，B 72，085108（2005）]预测了铁的正确的基态自旋状态，已知该系统严重依赖于适当的自旋处理。使用子系统功能方案中的基本假设，我们解决了如何处理AM05中单独的自旋密度的模糊性，但也表明其他不太优选的处理方法不会显着不同的数值结果的铁体心立方和面心立方测试用例。详细信息和公式，以帮助在一般的泛函的实施，特别是自旋分辨AM05交换相关势，到不同类型的计算机代码。
We show that the spin density generalization of the AM05 density functional [R. Armiento and A. E. Mattsson, Phys. Rev. B 72, 085108 (2005)] predicts the correct ground spin state for iron, a system known to be heavily dependent on proper spin treatment. Using the fundamental assumptions in the subsystem functional scheme, we resolve an ambiguity in how to treat the separate spin densities in AM05 but also show that the other less preferred treatments give no significantly different numerical outcome of the iron body-centered-cubic and face-centered-cubic test cases. Details and formulas are given to aid in the implementation of functionals in general, and the spin-resolved AM05 exchange-correlation potentials in particular, into different types of computer codes.