Screened Coulomb interaction in the maximally localized Wannier basis

被引：242

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.

引用

页数：9

共 43 条

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