English

Self-consistent $GW$+EDMFT for semiconductors and insulators

Strongly Correlated Electrons 2024-10-28 v1 Materials Science

Abstract

Theoretical studies of semiconductors and band insulators are usually based on variants of the GWGW method without full self-consistency, like single-shot G0W0G^0W^0 or quasiparticle self-consistent GWGW. Fully self-consistent GWGW provides a poor description of the gap size and electronic structure due to the lack of vertex corrections. While it is hard to predict at which order corrections can be neglected, local vertex corrections to all orders can be consistently included by combining GWGW with extended dynamical mean field theory (EDMFT). Here, we show that {\it ab initio} multitier GWGW+EDMFT calculations, which achieve full self-consistency in a suitably defined low-energy space, provide a remarkably accurate description of semiconductors and band insulators. Our results imply that despite the weak correlations, local vertex corrections are essential for a consistent treatment of this class of materials.

Keywords

Cite

@article{arxiv.2410.19579,
  title  = {Self-consistent $GW$+EDMFT for semiconductors and insulators},
  author = {Viktor Christiansson and Francesco Petocchi and Philipp Werner},
  journal= {arXiv preprint arXiv:2410.19579},
  year   = {2024}
}
R2 v1 2026-06-28T19:35:35.784Z