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Physical Review B

Self-consistent Green function equations and the hierarchy of approximations for the four-point propagator

R. Starke, Georg Kresse

Published Feb 17, 2012• 32 citations
Publisher

Abstract

The equation of motion for the Green function is combined with the Bethe-Salpeter equation for the scattering amplitude yielding a concise and formally closed system of three equations that encapsulates the essence of Green function theory. Two of the three equations formally resemble a Dyson-like relation. We prove that this formally simple set is exactly equivalent to Hedin's equations. Our derivation therefore constitutes an alternative to Hedin's derivation which is based on functional derivatives. Furthermore, we briefly discuss how approximations can be introduced as a hierarchy of approximations to the four-point Green function.

DOI
10.1103/physrevb.85.075119

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The equation of motion for the Green function is combined with the Bethe-Salpeter equation for the scattering amplitude yielding a concise and formally closed system of three equations that encapsulates the essence of Green function theory. Two of the three equations formally resemble a Dyson-like relation. We prove that this formally simple set is exactly equivalent to Hedin's equations. Our derivation therefore constitutes an alternative to Hedin's derivation which is based on functional derivatives. Furthermore, we briefly discuss how approximations can be introduced as a hierarchy of approximations to the four-point Green function.
Hedin's equations provide an elegant route to compute the exact one-body Green's function (or propagator) via the self-consistent iteration of a set of nonlinear equations. Its first-order approximation, known as GWGWGW, corresponds to a resummation of ring diagrams and has shown to be extremely successful in physics and chemistry. Systematic improvement is possible, although challenging, via the introduction of vertex corrections. Considering anomalous propagators and an external pairing potential, we derive a self-consistent set of closed equations equivalent to the famous Hedin equations but having as a first-order approximation, the particle-particle (pp) TTT-matrix approximation, where one performs a resummation of the ladder diagrams. This pp version of Hedin's equations offers a way to go systematically beyond the TTT-matrix approximation by accounting for low-order pp vertex corrections.
Abstract The method of the equation of motion is used to derive the Martin–Schwinger hierarchy for the nonequilibrium Green’s functions. The formal closure of the hierarchy is reached by using the selfenergy which provides a recipe for how to construct selfenergies from approximations of the two-particle Green’s function. The Langreth–Wilkins rules for a diagrammatic technique are shown to be equivalent to the weakening of initial correlations. The quantum transport equations are derived in the general form of Kadanoff and Baym equations. The information contained in the Green’s function is discussed. In equilibrium this leads to the Matsubara diagrammatic technique.
I review the way the many-body Green functions are used to renormalize the perturbation theory of correlated fermions. The Green functions are introduced to implement systematically dynamical corrections to the static mean-field theory. The renormalizations enter the perturbation theory via self-consistent evaluations of one-particle and two-particle Green functions. The one-particle self-consistency is discussed within the Baym-Kadanoff construction. We point to an inherent dichotomy of the Baym-Kadanoff approach in the relation between one and two-particle Green functions. They are the Schwinger-Dyson equation, directly derived from the generating Luttinger-Ward functional, and the Ward identity. The latter imposes a severe restriction on the two-particle irreducible vertex and is not guaranteed in the Baym-Kadanoff approach. No approximate theory is capable to obey both relations. I further discuss the two-particle approach with two-particle renormalizations that offers a way to reconcile the Schwinger-Dyson equation and the Ward identity. The two-particle irreducible vertex from the critical Bethe-Salpeter equation becomes a generating functional in the two-particle renormalization of the perturbation theory. The irreducible vertex is used in the Ward identity to determine the order parameter beyond the critical point and in the Bethe-Salpeter equation representing the vertex of the Schwinger-Dyson equation to determine the spectral self-energy in such a way that the thermodynamic critical behavior from both equations is qualitatively the same. Finally, I discuss a static mean-field-like approximation with a renormalized effective interaction determined self-consistently that leads to a qualitatively correct description of strong electron correlations in impurity and lattice models.
Within many-body perturbation theory, Hedin's formalism offers a systematic way to iteratively compute the self-energy $\mathrm{\ensuremath{\Sigma}}$ of any dynamically correlated interacting system, provided one can evaluate the interaction vertex $\mathrm{\ensuremath{\Gamma}}$ exactly. This is, however, impossible, in general, for it involves the functional derivative of $\mathrm{\ensuremath{\Sigma}}$ with respect to the Green's function. Here, we analyze the structure of this derivative, splitting it into four contributions and outlining the type of quasiparticle interactions that each of them generate. Moreover, we show how, in the implementation of self-consistency, the action of these contributions can be classified into two: A quantitative renormalization of previously included interaction terms and the inclusion of qualitatively distinct interaction terms through successive functional derivatives of $\mathrm{\ensuremath{\Gamma}}$ itself. Implementing this latter type of self-consistency can extend the validity of perturbative approximations based on Hedin's equations toward the high interaction limit, as we show in the example of the Hubbard dimer. Our analysis also provides a unifying perspective on the perturbation theory landscape, showing how the T-matrix approach is completely contained in Hedin's formalism.
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.
In this chapter, a summary of the main properties of the many-electron Green function, which is a central quantity in many-electron theory, is given. The physical interpretation of the Green function and its connection to the experiment are described. Hedin's equations as a set of iterative equations determining the self-energy, and hence the Green function, are derived. Linear response theory and the screened interaction underlying the self-energy formalism are elucidated in detail. Finally, we also describe the thermal (Matsubara) Green function that can be used to describe systems at finite temperatures.