4.6 Article

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

Journal

PHYSICAL REVIEW B
Volume 92, Issue 4, Pages -

Publisher

AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.92.041115

Keywords

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Funding

  1. Swiss National Science Foundation (SNSF) [200020-134600, 200020-152799]

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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.

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