Screened Coulomb interaction in the maximally localized Wannier basis

被引：239
作者：
Miyake, Takashi [1 ]
Aryasetiawan, F.
机构：
[1] AIST, Res Inst Computat Sci, Tsukuba, Ibaraki 3058568, Japan
来源：
PHYSICAL REVIEW B | 2008年 / 77卷 / 08期
关键词：
D O I：
10.1103/PhysRevB.77.085122
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
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 (SrVO3). 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.
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页数：9
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