Band structures of rare gas solids within the GW approximation

TL;DR

This paper presents GW approximation calculations of band structures for solid rare gases, comparing all-electron and pseudopotential methods, and validating results against experimental data.

Contribution

It provides a detailed comparison of all-electron and pseudopotential GW calculations for rare gas solids, highlighting differences in particle-hole gaps and agreement with experiments.

Findings

All-electron GW gaps are up to 0.2 eV smaller than pseudopotential GW gaps.

Calculated quasiparticle energies agree well with optical and photoemission data.

The study clarifies the dependence of results on basis set and core electron treatment.

Abstract

Band structures for solid rare gases (Ne, Ar) have been calculated using the GW approximation. All electron and pseudopotential ab initio calculations were performed using Gaussian orbital basis sets and the dependence of particle-hole gaps and electron affinities on basis set and treatment of core electrons is investigated. All electron GW calculations have a smaller particle-hole gap than pseudopotential GW calculations by up to 0.2 eV. Quasiparticle electron and hole excitation energies, valence band widths and electron affinities are generally in very good agreement with those derived from optical absorption and photoemission measurements.