Connections between many-body perturbation and coupled-cluster theories.

J Chem Phys

Laboratoire de Chimie et Physique Quantiques (UMR 5626), Université de Toulouse, CNRS, UPS, Toulouse, France.

Published: December 2022

Here, we build on the works of Scuseria et al. [J. Chem. Phys. 129, 231101 (2008)] and Berkelbach [J. Chem. Phys. 149, 041103 (2018)] to show connections between the Bethe-Salpeter equation (BSE) formalism combined with the GW approximation from many-body perturbation theory and coupled-cluster (CC) theory at the ground- and excited-state levels. In particular, we show how to recast the GW and Bethe-Salpeter equations as non-linear CC-like equations. Similitudes between BSE@GW and the similarity-transformed equation-of-motion CC method are also put forward. The present work allows us to easily transfer key developments and the general knowledge gathered in CC theory to many-body perturbation theory. In particular, it may provide a path for the computation of ground- and excited-state properties (such as nuclear gradients) within the GW and BSE frameworks.

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http://dx.doi.org/10.1063/5.0130837DOI Listing

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