Nonuniform grids for Brillouin zone integration and interpolation

TL;DR

This paper introduces a nonuniform Farey grid and symmetry-adapted Voronoi tessellation for efficient Brillouin zone integration, significantly reducing computational costs in first-principles phonon and electron-phonon calculations.

Contribution

It presents a novel combination of nonuniform grids and symmetry-aware tessellation techniques to improve the efficiency of Brillouin zone integrations in computational materials science.

Findings

Speedups of 3 to 4 times in phonon calculations using density functional perturbation theory.

Speedups of 6 to 7 times in phonon calculations with finite differences and supercells.

Comparable computational expense between density functional perturbation theory and finite differences.

Abstract

We present two developments for the numerical integration of a function over the Brillouin zone. First, we introduce a nonuniform grid, which we refer to as the Farey grid, that generalizes regular grids. Second, we introduce symmetry-adapted Voronoi tessellation, a general technique to assign weights to the points in an arbitrary grid. Combining these two developments, we propose a strategy to perform Brillouin zone integration and interpolation that provides a significant computational advantage compared to the usual approach based on regular uniform grids. We demonstrate our methodology in the context of first principles calculations with the study of Kohn anomalies in the phonon dispersions of graphene and MgB2, and in the evaluation of the electron-phonon driven renormalization of the band gaps of diamond and bismuthene. In the phonon calculations, we find speedups by a factor of 3 to 4 when using density functional perturbation theory, and by a factor of 6 to 7 when using finite differences in conjunction with supercells. As a result, the computational expense between density functional perturbation theory and finite differences becomes comparable. For electron-phonon coupling calculations we find even larger speedups. Finally, we also demonstrate that the Farey grid can be expressed as a combination of the widely used regular grids, which should facilitate the adoption of this methodology.