Accurate quasiparticle spectra from self-consistent GW calculations with vertex corrections

被引：624

作者：

Shishkin, M. ^{[1
,2
]}

Marsman, M. ^{[1
,2
]}

Kresse, G. ^{[1
,2
]}

机构：

[1] Univ Vienna, Fac Phys, A-1090 Vienna, Austria

[2] Ctr Computat Mat Sci, A-1090 Vienna, Austria

来源：

PHYSICAL REVIEW LETTERS | 2007年 / 99卷 / 24期

基金：

奥地利科学基金会;

关键词：

D O I：

10.1103/PhysRevLett.99.246403

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Self-consistent GW calculations, maintaining only the quasiparticle part of the Green's function G, are reported for a wide class of materials, including small gap semiconductors and large gap insulators. We show that the inclusion of the attractive electron-hole interaction via an effective nonlocal exchange correlation kernel is required to obtain accurate band gaps in the framework of self-consistent GW calculations. If these are accounted for via vertex corrections in W, the band gaps are found to be within a few percent of the experimental values.

引用

页数：4

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