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

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.


Published in:
Physical Review B, 92, 4, 041115
Year:
2015
Publisher:
College Pk, American Physical Society
ISSN:
1098-0121
Laboratories:




 Record created 2015-09-28, last modified 2018-01-28


Rate this document:

Rate this document:
1
2
3
 
(Not yet reviewed)