Accurate band gaps of extended systems via efficient vertex corrections in GW

被引：94

作者：

Chen, Wei ^{[1
]}

Pasquarello, Alfredo ^{[1
]}

机构：

[1] Ecole Polytech Fed Lausanne, CSEA, CH-1015 Lausanne, Switzerland

来源：

PHYSICAL REVIEW B | 2015年 / 92卷 / 04期

基金：

瑞士国家科学基金会;

关键词：

QUASI-PARTICLE; OPTICAL-SPECTRA; GREENS-FUNCTION; SEMICONDUCTORS; APPROXIMATION; INSULATORS; ENERGIES; EXCHANGE; RUTILE;

D O I：

10.1103/PhysRevB.92.041115

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We propose the use of an approximate bootstrap exchange-correlation kernel to account for vertex corrections in self-consistent GW calculations. We show that the approximate kernel gives accurate band gaps for a variety of extended systems, including simple sp semiconductors, wide band-gap insulators, and transition-metal compounds with either closed or open d shells. The accuracy is comparable with that obtained via the solution of the Bethe-Salpeter equation but only at a fraction of the computational cost.

引用

页数：5

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