Connection between GW and Extended Coupled Cluster

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Authors: Johannes Tölle, Marios‐Petros Kitsaras, Andreas Irmler, Andreas Grüneis, Pierre‐François Loos
Cited by: 1
References: 206

Abstract

Coupled-cluster (CC) theory and Green’s function many-body perturbation theory (MBPT) have long evolved as distinct yet complementary frameworks for describing electronic correlation. While CC methods employ exponential wave function parametrizations that guarantee size extensivity and systematic improvability, Green’s function approaches, such as the GW approximation, describe quasiparticle and optical excitations through diagrammatic resummations. Recent analyses have established a formal correspondence between these frameworks: the GW approximation is equivalent to an equation-of-motion (EOM) treatment of the direct-ring coupled-cluster doubles (drCCD) method. Within this context, the extended CC (ECC) ansatz offers a unified framework connecting CC and MBPT. This formulation bridges CC-based and Green’s function-based methods, providing novel avenues for incorporating vertex corrections within a CC framework that preserves a sum-over-state representation of the self-energy and leads to potentially systematically improvable Green’s function approaches.

Fields of Study & Subjects

Interconnection Networks and Systems Bayesian Methods and Mixture Models Antenna Design and Analysis

Publication details

Journal / source
Journal of Chemical Theory and Computation
Publisher
American Chemical Society (ACS)
Volume
22
Issue
13
Pages
6471–6486
Publication date
29 June 2026
Language
EN