Local Self-Energy Approach For Electronic Structure Calculations

TL;DR

This paper introduces a local self-energy approach using a self-consistent GW method, demonstrating rapid convergence and localization of corrections, effectively bridging GW and dynamical mean field theory for solid-state electronic structure calculations.

Contribution

It presents a novel, fully self-consistent implementation of GW that localizes self-energy and corrections, enabling efficient and accurate electronic structure calculations for real solids.

Findings

Self-energy is local in real space and converges rapidly.

Corrections beyond GW are localized within a single unit cell.

Method effectively combines GW with dynamical mean field theory.

Abstract

Using a novel self-consistent implementation of Hedin's GW perturbation theory we calculate space and energy dependent self-energy for a number of materials. We find it to be local in real space and rapidly convergent on second-- to third-- nearest neighbors. Corrections beyond GW are evaluated and shown to be completely localized within a single unit cell. This can be viewed as a fully self consistent implementation of the dynamical mean field theory for electronic structure calculations of real solids using a perturbative impurity solver.