Uncovering Relationships between the Electronic Self-Energy and Coupled-Cluster Doubles Theory

We derive the coupled-cluster doubles (CCD) amplitude equations by introduction of the particle-hole-time decoupled electronic self-energy. The resulting analysis leads to an expression for the ground-state correlation energy that is exactly of the form obtained in coupled-cluster doubles theory. We demonstrate the relationship to the ionization potential/electron affinity equation-of-motion coupled-cluster doubles (IP/EA-EOM-CCD) eigenvalue problem by coupling the reverse-time self-energy contributions while maintaining particle-hole separability. The formal relationships established are demonstrated by exact solution of the Hubbard dimer.

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Publication Details

Journal
The Journal of Physical Chemistry A
Published
2025-09-10
DOI
https://doi.org/10.1021/acs.jpca.5c03750
Citations
1
Primary Topic
Advanced Chemical Physics Studies
Type
article
Field-Weighted Citation Impact
1.25
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article

Uncovering Relationships between the Electronic Self-Energy and Coupled-Cluster Doubles Theory

Christopher J. N. Coveney
1 citations
The Journal of Physical Chemistry A
Advanced Chemical Physics Studies
1.25
article

Uncovering Relationships between the Electronic Self-Energy and Coupled-Cluster Doubles Theory

Christopher J. N. Coveney
article en
1 citations

Abstract

We derive the coupled-cluster doubles (CCD) amplitude equations by introduction of the particle-hole-time decoupled electronic self-energy. The resulting analysis leads to an expression for the ground-state correlation energy that is exactly of the form obtained in coupled-cluster doubles theory. We demonstrate the relationship to the ionization potential/electron affinity equation-of-motion coupled-cluster doubles (IP/EA-EOM-CCD) eigenvalue problem by coupling the reverse-time self-energy contributions while maintaining particle-hole separability. The formal relationships established are demonstrated by exact solution of the Hubbard dimer.

The Journal of Physical Chemistry AVol. 129(37)
University of Oxford (GB)
Openalex Percentile: Top 18%
Advanced Chemical Physics Studies
1.25
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