Beyond the quasiparticle approximation: Fully self-consistent GW calculations

Author(s)
Manuel Grumet, Peitao Liu, Merzuk Kaltak, Jiri Klimes, Georg Kresse
Abstract

We present quasiparticle (QP) energies from fully self-consistent GW (scGW) calculations for a set of prototypical semiconductors and insulators within the framework of the projector-augmented-wave methodology. To obtain converged results, both finite basis-set corrections and k-point corrections are included, and a simple procedure is suggested to deal with the singularity of the Coulomb kernel in the long-wavelength limit, the so-called head correction. It is shown that the inclusion of the head corrections in the scG W calculations is critical to obtain accurate QP energies with a reasonable k-point set. We first validate our implementation by presenting detailed results for the selected case of diamond, and then we discuss the converged QP energies, in particular the band gaps, for a set of gapped compounds and compare them to single-shot G(0)W(0), QP self-consistent G(W), and previously available scGW results as well as experimental results.

Organisation(s)
Computational Materials Physics
External organisation(s)
Czech Academy of Sciences, Charles University Prague, Center for Computational Materials Science
Journal
Physical Review B
Volume
98
No. of pages
9
ISSN
2469-9950
DOI
https://doi.org/10.1103/PhysRevB.98.155143
Publication date
10-2018
Peer reviewed
Yes
Austrian Fields of Science 2012
Materials physics
Keywords
Portal url
https://ucris.univie.ac.at/portal/en/publications/beyond-the-quasiparticle-approximation-fully-selfconsistent-gw-calculations(fd9152a5-7fb7-4313-9d42-e67813d702c6).html