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

TL;DR

This paper introduces an accelerated GW computational method combining Laplace transformation and auxiliary functions, significantly improving efficiency and scalability for large molecular systems in quantum chemistry.

Contribution

The paper presents a novel GW implementation that integrates Laplace transformation and natural auxiliary functions, enhancing performance and ease of integration in existing frameworks.

Findings

Achieved accurate GW calculations for systems with up to 352 atoms.

Demonstrated significant performance improvements over traditional methods.

Successfully combined with Bethe-Salpeter equation implementations.

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.