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Updated: Jan 18, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Uncovering Relationships between the Electronic Self-Energy and Coupled-Cluster Doubles Theory
1Department of Physics, University of Oxford, Oxford OX1 3PJ, U.K.
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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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