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

TL;DR

This paper introduces a fully self-consistent $GW$+EDMFT approach that accurately models semiconductors and insulators by including local vertex corrections, overcoming limitations of traditional $GW$ methods.

Contribution

The paper develops an ab initio multitier $GW$+EDMFT method with full self-consistency in a low-energy space, improving electronic structure predictions for semiconductors and insulators.

Findings

Achieves accurate electronic structure descriptions of semiconductors and insulators.

Shows local vertex corrections are crucial despite weak correlations.

Demonstrates the effectiveness of $GW$+EDMFT over traditional $GW$ methods.

Abstract

Theoretical studies of semiconductors and band insulators are usually based on variants of the $GW$ method without full self-consistency, like single-shot $G^0W^0$ or quasiparticle self-consistent $GW$. Fully self-consistent $GW$ 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 $GW$ with extended dynamical mean field theory (EDMFT). Here, we show that {\it ab initio} multitier $GW$+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.