Screened Coulomb interaction in the maximally localized Wannier basis
Screened Coulomb interaction in the maximally localized Wannier basis
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DOI：
10.1103/physrevb.77.085122
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发表时间：
2007-10
影响因子：
3.7
通讯作者：
T. Miyake;F. Aryasetiawan
中科院分区：
文献类型：
--
作者：
T. Miyake;F. Aryasetiawan
我们讨论了一个最大局域化的Wannier函数方法，用于从第一性原理电子结构计算中构建晶格模型，其中有效库仑相互作用在约束随机相位近似下计算。该方法适用于$3d$过渡金属和钙钛矿$（\mathrm{Sr}\mathrm{V}{\mathrm{O}}_{3}）$。我们还优化Wannier函数的酉变换，使$U$最大化。这样的Wannier函数出乎意料地变得非常接近最大局部化的。
We discuss a maximally localized Wannier function approach for constructing lattice models from first-principles electronic structure calculations, where the effective Coulomb interactions are calculated in the constrained random-phase approximation. The method is applied to the $3d$ transition metals and a perovskite $(\mathrm{Sr}\mathrm{V}{\mathrm{O}}_{3})$. We also optimize the Wannier functions by unitary transformation so that $U$ is maximized. Such Wannier functions unexpectedly turned out to be very close to the maximally localized ones.