Connection between <i>GW</i> and Extended Coupled Cluster

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.

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Publication Details

Journal
Journal of Chemical Theory and Computation
Published
2026-06-29
DOI
https://doi.org/10.1021/acs.jctc.6c00378
Primary Topic
Interconnection Networks and Systems
Type
article
Field-Weighted Citation Impact
0.00

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Connection between GW and Extended Coupled Cluster

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Connection between GW and Extended Coupled Cluster

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article en

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.

Journal of Chemical Theory and Computation
Centre National de la Recherche Scientifique (FR), TU Wien (AT), Universität Hamburg (DE), Université Fédérale de Toulouse Midi-Pyrénées (FR), Instituto de Física Teórica (ES), Laboratoire de Chimie et Physique Quantiques (FR), Centre for Sight (IN), Hamburg Centre for Ultrafast Imaging
Fonds der Chemischen Industrie, HORIZON EUROPE European Research Council
Openalex Percentile: Top 6%
Interconnection Networks and Systems
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