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

被引:92
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
收藏
页数:5
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