First-principles calculation of effective onsite Coulomb interactions of 3d transition metals:: Constrained local density functional approach with maximally localized Wannier functions
First-principles calculation of effective onsite Coulomb interactions of 3d transition metals:: Constrained local density functional approach with maximally localized Wannier functions
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DOI：
10.1103/physrevb.74.235113
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发表时间：
2006-12-01
影响因子：
3.7
通讯作者：
Tsuneyuki, Shinji
中科院分区：
文献类型：
--
作者：
Nakamura, Kazuma;Arita, Ryotaro;Tsuneyuki, Shinji
本文提出了一种计算固体有效原位库仑相互作用的从头算方法。该方法是基于约束局部密度泛函理论制定的最大本地化的Wannier函数。该方案可以用任何基实现，因此允许我们用基于平面波的电子结构代码执行约束计算。我们应用开发的方法来评估现场相互作用的三维过渡金属系列。结果进行了讨论，使用一个启发式公式筛选库仑相互作用。
We present an ab initio method for calculating effective onsite Coulomb interactions of solid. The method is based on constrained local density functional theory formulated in terms of maximally localized Wannier functions. This scheme can be implemented with any basis, and thus allows us to perform the constrained calculation with plane-wave-based electronic-structure codes. We apply the developed method to the evaluation of the onsite interaction of 3d transition-metal series. The results are discussed using a heuristic formula for screened Coulomb interactions.