Momentum distribution and Compton profile by the ab initio GW approximation

TL;DR

This paper introduces two ab initio GW-based methods for calculating the momentum distribution and Compton profile, comparing their effectiveness with quantum Monte Carlo and experimental data, highlighting many-body correlation effects.

Contribution

It proposes and compares two approaches to compute momentum distribution and Compton profiles within the GW approximation, providing insights into many-body correlations.

Findings

G0W0 momentum distributions serve as reliable references for experiments.

Both methods reveal the impact of many-body correlations on electronic properties.

Comparison with QMC and experiments validates the approaches.

Abstract

We present two possible approaches to calculate the momentum distribution n(p) and the Compton profile within the framework of the ab initio GW approximation on the self-energy. The approaches are based on integration of the Green's function along either the real or the imaginary axes. Examples will be presented on the jellium model and on real bulk sodium. Advantages and drawbacks of both methods are discussed in comparison with accurate quantum Monte Carlo (QMC) calculations and x-ray Compton scattering experiments. We illustrate the effect of many-body correlations and disentangle them from band-structure and anisotropy effects by a comparison with density functional theory in the local density approximation. Our results suggest the use of G0W0 momentum distributions as reference for future experiments and theory developments.