Accelerating Analytic-Continuation GW Calculations with a Laplace Transform and Natural Auxiliary Functions

Tölle J.; Niemeyer N.; Neugebauer J.

Abstract

We present a simple and accurate GW implementation based on a combination of a Laplace transform (LT) and other acceleration techniques used in post-self-consistent field quantum chemistry, namely, natural auxiliary functions and the frozen-core approximation. The LT-GW approach combines three major benefits: (a) a small prefactor for computational scaling, (b) easy integration into existing molecular GW implementations, and (c) significant performance improvements for a wide range of possible applications. Illustrating these advantages for systems consisting of up to 352 atoms and 7412 basis functions, we further demonstrate the benefits of this approach combined with an efficient implementation of the Bethe-Salpeter equation.