Imaginary time, shredded propagator method for large-scale GW calculations

TL;DR

This paper introduces a novel cubic-scaling GW computational method using imaginary time propagator shredding, enabling more efficient large-scale quasiparticle calculations in materials science.

Contribution

The paper presents a new approach that recasts GW calculations as Laplace integrals and employs energy windowing and quadrature to reduce computational scaling from quartic to cubic.

Findings

Outperforms standard quartic methods on small systems (>=10 atoms)

Achieves substantial efficiency improvements over existing cubic methods

Enables large-scale GW calculations with reduced computational cost

Abstract

The GW method is a many-body approach capable of providing quasiparticle bands for realistic systems spanning physics, chemistry, and materials science. Despite its power, GW is not routinely applied to large complex materials due to its computational expense. We perform an exact recasting of the GW polarizability and the self-energy as Laplace integrals over imaginary time propagators. We then "shred" the propagators (via energy windowing) and approximate them in a controlled manner by using Gauss-Laguerre quadrature and discrete variable methods to treat the imaginary time propagators in real space. The resulting cubic scaling GW method has a sufficiently small prefactor to outperform standard quartic scaling methods on small systems (>=10 atoms) and also represents a substantial improvement over several other cubic methods tested. This approach is useful for evaluating quantum mechanical response function involving large sums containing energy (difference) denominators.