All-electron self-consistent GW approximation: Application to Si, MnO, and NiO

TL;DR

This paper introduces a new all-electron self-consistent GW method using the LMTO approach, demonstrating improved electronic structure calculations for semiconductors and correlated insulators like MnO and NiO.

Contribution

It develops a novel self-consistent GW framework based on the all-electron full-potential LMTO method, with detailed applications to Si, MnO, and NiO.

Findings

Excellent agreement with experimental data for MnO and NiO properties.

The new method provides a reliable quasiparticle picture for correlated materials.

Validation against prior calculations for silicon.

Abstract

We present a new kind self-consistent GW approximation (scGW) based on the all-electron, full-potential LMTO method. By iterating the eigenfunctions of the GW Hamiltonian, self-consistency in both the charge density and the quasiparticle spectrum is achieved. We explain why this form of self-consistency should be preferred to the conventional one. Then some results for Si are shown as a representative semiconductor, to establish agreement with a prior scGW calculation. Finally we consider many details in the electronic structure of the antiferromagnetic insulators MnO and NiO. Excellent agreement with experiment is shown for many properties, suggesting that a Landau quasiparticle (energy band) picture of MnO and NiO provides a reasonable description of electronic structure even in these correlated materials.