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

Wei Chen and Alfredo Pasquarello
Phys. Rev. B 92, 041115(R) – Published 27 July 2015

Abstract

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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  • Received 7 May 2015

DOI:https://doi.org/10.1103/PhysRevB.92.041115

©2015 American Physical Society

Authors & Affiliations

Wei Chen* and Alfredo Pasquarello

  • Chaire de Simulation à l'Echelle Atomique (CSEA), Ecole Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland

  • *wei.chen@epfl.ch; waynechen@gmail.com

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Issue

Vol. 92, Iss. 4 — 15 July 2015

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