Fully self-consistent finite-temperature GW in Gaussian Bloch orbitals for solids

Abstract

Fully self-consistent $G\phantom{\rule{0}{0ex}}W$ is a many-body perturbation theory based on an approximation to the Luttinger-Ward functional. The method satisfies certain conservation laws and thermodynamic consistency, and the self-consistent framework allows us to systematically include strong correlations. Fully self-consistent $G\phantom{\rule{0}{0ex}}W$ calculations of real materials have so far been hampered by their high computational cost. This paper presents algorithmic improvements and implementation details for the fully self-consistent $G\phantom{\rule{0}{0ex}}W$ method that make such calculations routinely possible and documents the performance of the method via examples from several materials.