Non-uniform sampling schemes of the Brillouin zone for many-electron perturbation-theory calculations in reduced dimensionality

TL;DR

This paper introduces two innovative non-uniform Brillouin zone sampling schemes that significantly enhance computational efficiency for many-electron perturbation theory calculations in reduced-dimensional materials.

Contribution

The paper presents the non-uniform neck subsampling and clustered sampling interpolation methods for more efficient Brillouin zone sampling in GW and GW-BSE calculations.

Findings

Achieved 100-1000x reduction in computational time.

Demonstrated improved sampling efficiency on semiconductors and graphene.

Methods are compatible with existing  initio packages.

Abstract

First principles calculations based on many-electron perturbation theory methods, such as the \textit{ab initio} GW and GW plus Bethe-Salpeter equation (GW-BSE) approach, are reliable ways to predict quasiparticle and optical properties of materials, respectively. However, these methods involve more care in treating the electron-electron interaction and are considerably more computationally demanding when applied to systems with reduced dimensionality, since the electronic confinement leads a slower convergence of sums over the Brillouin zone due to a much more complicated screening environment that manifests in the "head" and "neck" elements of the dielectric matrix. Here, we present two new schemes to sample the Brillouin zone for GW and GW-BSE calculations: the non-uniform neck subsampling method and the clustered sampling interpolation method, which can respectively be used for a family of single-particle problems, such as GW calculations, and for problems involving the scattering of two-particle states, such as when solving the BSE. We tested these methods on several few-layer semiconductors and graphene and show that they perform a much more efficient sampling of the Brillouin zone and yield two to three orders of magnitude reduction in the computer time. These two methods can be readily incorporated into several \textit{ab initio} packages that compute electronic and optical properties through the GW and GW-BSE approaches.