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.
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 ground-state correlation energy calculated in the random-phase approximation (RPA) is known to be identical to that calculated using a subset of terms appearing in coupled-cluster theory with double excitations (CCD). In particular, for particle-hole (ph) RPA this equivalence requires keeping only those terms that generate time-independent ring diagrams, and for particle-particle (pp) RPA it requires keeping only those terms that generate ladder diagrams. Here I show that these identities extend to excitation energies, for which those calculated in each RPA are identical to those calculated using approximations to equation-of-motion coupled-cluster theory with double excitations (EOM-CCD). The equivalence requires three approximations to EOM-CCD: first, the ground-state CCD amplitudes are obtained from the ring-CCD or ladder-CCD equations (the same as for the correlation energy); second, the EOM eigenvalue problem is truncated to the minimal subspace, which is one particle + one hole for ph-RPA and two particles or two holes for pp-RPA; third, the similarity transformation of the Fock operator must be neglected, as it corresponds to a Brueckner-like dressing of the single-particle propagator, which is not present in the conventional RPA.
Coupled-cluster and Green's function theories are highly successful in treating many-body electron correlation, and there has been significant interest in identifying and leveraging connections between them. Here we present a diagrammatic definition of the irreducible coupled-cluster self-energy that directly embeds coupled-cluster (CC) theory within the framework of many-body field theory. The equation-of-motion coupled-cluster (EOM-CC) treatment emerges naturally from our definition via the Dyson equation and the Bethe-Salpeter equation (BSE), providing a unified description of the random phase approximation (RPA), G W -BSE, and CC theory for ground state and excitation energies. This clarifies the origin of previously established connections between RPA, G W -BSE, and CC theory, and it exposes the relationship between vertex corrections and the coupled-cluster amplitude equations.
Coupled-cluster doubles theory (CCD) consists of the equation for two-particle–two-hole amplitudes. Time-dependent density-matrix theory (TDDM) consists of the equations of motion for one-body and two-body density matrices. Similarities and differences between CCD and TDDM are investigated. They are also applied to model Hamiltonians, and a comparison with the results of an exact diagonalization approach is made. It is pointed out that the effect of the fractional occupation of the single-particle states, which is included in TDDM, plays a role in suppressing two-body correlations in strongly interacting regimes.
In an accompanying paper, we have described a new approach to the computation of ground-state energies and of correlated particle-hole excitations in terms of a phenomenological pseudo-Hamiltonian containing two- and more-body smooth effective potentials which sum the results of short-range correlations and of density fluctuation amplitudes which describe long-range correlations. In this paper we study the problem of relating the pseudopotentials to a (possibly singular) microscopic interaction with the aid of tools developed within the framework of the coupled cluster theory of K\"ummel and his collaborators, the results containing both familiar and unfamiliar elements. For example, the formulas derived, which depend on Bethe-Goldstone and Bethe-Faddeev amplitudes, include new definitions of particle-hole scattering matrix elements. An important consistency check is satisfied, in that the problem of defining the phenomenological potentials in terms of the microscopic ones must yield two separate but equivalent solutions, once within the framework of the theory of the ground-state energy and a second time within the framework of the theory of excitations. The entire package is studied with the aid of a modified version of coupled cluster theory, and shown to form a self-consistent entity. Among the desirable features of the formalism is that the large gap in the single-particle energy spectrum often utilized in existing formalisms is naturally absent from the current one.
We present the diagrammatic theory of the irreducible self-energy and Bethe-Salpeter kernel that naturally arises within the Green’s function formalism for a general N -body non-Hermitian interaction. In this work, we focus specifically on the coupled-cluster (CC) self-energy generated by the similarity transformation of the electronic structure Hamiltonian. The main result of this work is a Green’s function formalism for non-Hermitian many-body quantum systems. We develop the biorthogonal quantum theory to construct dynamical correlation functions where the time dependence of operators is governed by a non-Hermitian Hamiltonian. We extend the Gell-Mann and Low theorem to include non-Hermitian interactions and to generate perturbative expansions of many-body Green’s functions. We introduce the single-particle coupled-cluster Green’s function and derive the perturbative diagrammatic expansion for the non-Hermitian coupled-cluster self-energy in terms of the “noninteracting” reference Green’s function, Σ ̃ [ G 0 ] . From the exact equation of motion of the single-particle coupled-cluster Green’s function, we derive the self-consistent renormalized coupled-cluster self-energy, Σ ̃ [ G ̃ ] , and demonstrate its relationship to the perturbative expansion of the self-energy, Σ ̃ [ G 0 ] . Subsequently, we show that the usual electronic self-energy can be recovered from the coupled-cluster self-energy by neglecting the effects of the similarity transformation. We show how the coupled-cluster ground-state energy can be obtained from the coupled-cluster self-energy and provide an overview of the relationship between approximations for the coupled-cluster self-energy, ionization potential/electron affinity equation-of-motion coupled-cluster theory, and the G 0 W 0 approximation. As a result, we introduce the CC- G 0 W 0 self-energy by leveraging the connections between Green’s function and coupled-cluster theory. Finally, we derive the diagrammatic expansion of the coupled-cluster Bethe-Salpeter kernel.
Connection between GW 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 wavefunction 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 lead to potentially systematically improvable Green's function approaches.