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Updated: Aug 16, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Connections between many-body perturbation and coupled-cluster theories
Raúl Quintero-Monsebaiz1, Enzo Monino1, Antoine Marie1
1Laboratoire de Chimie et Physique Quantiques (UMR 5626), Université de Toulouse, CNRS, UPS, Toulouse, France.
Abstract:
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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