Quasiparticle Self-Consistent GW Theory

TL;DR

The paper introduces the quasiparticle self-consistent GW (QpscGW) method, a new approach for accurately predicting electronic structures of various solids by minimizing perturbation through self-consistency.

Contribution

It presents the QpscGW method, a self-consistent perturbation theory approach that improves electronic structure predictions across diverse material classes.

Findings

Self-consistency significantly enhances agreement with experimental data.

The method performs well for weakly correlated materials.

Discrepancies are systematic and explainable.

Abstract

In past decades the scientific community has been looking for a reliable first-principles method to predict the electronic structure of solids with high accuracy. Here we present an approach which we call the quasiparticle self-consistent GW approximation (QpscGW). It is based on a kind of self-consistent perturbation theory, where the self-consistency is constructed to minimize the perturbation. We apply it to selections from different classes of materials, including alkali metals, semiconductors, wide band gap insulators, transition metals, transition metal oxides, magnetic insulators, and rare earth compounds. Apart some mild exceptions, the properties are very well described, particularly in weakly correlated cases. Self-consistency dramatically improves agreement with experiment, and is sometimes essential. Discrepancies with experiment are systematic, and can be explained in terms of approximations made.