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Connection between GW and Extended Coupled Cluster.

Johannes Tölle1,2, Marios-Petros Kitsaras3, Andreas Irmler4

  • 1Department of Chemistry, University of Hamburg, Hamburg 22761, Germany.

Journal of Chemical Theory and Computation
|June 29, 2026
PubMed
Summary
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Coupled-cluster (CC) theory and Green's function methods are unified by the extended CC (ECC) ansatz. This framework connects electronic correlation theories, enabling systematic improvements for Green's function approaches.

Area of Science:

  • Quantum chemistry
  • Theoretical physics
  • Computational chemistry

Background:

  • Coupled-cluster (CC) theory and Green's function many-body perturbation theory (MBPT) are distinct frameworks for electronic correlation.
  • CC methods use exponential wave function parametrizations for size extensivity.
  • Green's function methods like GW approximation describe excitations via diagrammatic resummations.

Purpose of the Study:

  • Establish a formal correspondence between CC and Green's function theories.
  • Introduce the extended CC (ECC) ansatz as a unified framework.
  • Explore novel avenues for incorporating vertex corrections within CC.

Main Methods:

  • Formal analysis establishing the equivalence between GW approximation and equation-of-motion (EOM) treatment of direct-ring CC doubles (drCCD).

Related Experiment Videos

  • Development and application of the extended CC (ECC) ansatz.
  • Investigation of Green's function properties within the ECC framework.

    • Main Results:

    • Demonstrated formal equivalence between the GW approximation and EOM-drCCD.
    • The ECC ansatz provides a unified framework connecting CC and MBPT.
    • ECC facilitates the incorporation of vertex corrections into CC theory.

    Conclusions:

    • The ECC ansatz bridges CC and Green's function methods.
    • This unified framework offers systematic improvability for Green's function approaches.
    • ECC preserves a sum-over-state representation of the self-energy.