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

Abstract

We present a simple and accurate GW implementation based on a combination of a Laplace transformation (LT) and other acceleration techniques used in post-SCF quantum chemistry, namely, natural auxiliary functions and the frozen-core approximation. The LT-GW approach combines three major benefits: (a) a small prefactor for the 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.

added references; added a comparison of various numerical grid-accuracy combinations; added timings for parallel speed-ups in the SI; moved Computational Details to main text; included entire GW100 benchmark set in the main text (incl. statistics)