Symmetry adaptation for self-consistent many-body calculations

TL;DR

This paper introduces a symmetry adaptation technique for self-consistent many-body calculations in crystalline solids, significantly improving computational efficiency and providing deeper physical insights.

Contribution

It presents a novel symmetry adaptation method for finite-temperature self-consistent GW calculations, including an efficient parallelization scheme and block diagonalization approach.

Findings

Symmetry adaptation reduces computation time substantially.

Block diagonalization further accelerates calculations.

Implementation demonstrates improved efficiency on accelerators.

Abstract

The exploitation of space group symmetries in numerical calculations of periodic crystalline solids accelerates calculations and provides physical insight. We present results for a space-group symmetry adaptation of electronic structure calculations within the finite-temperature self-consistent GW method along with an efficient parallelization scheme on accelerators. Our implementation employs the simultaneous diagonalization of the Dirac characters of the orbital representation. Results show that symmetry adaptation in self-consistent many-body codes results in substantial improvements of the runtime, and that block diagonalization on top of a restriction to the irreducible wedge results in additional speedup.