Pair Functions and Diagrammatic Perturbation Theory

A. J. Hernández

Girish S. Setlur

In this short write-up we argue that self-consistent diagrammatic perturbation theory(i.e. Feynman diagrams) for the one-particle Green function is unable to capture some important qualitative features no matter how self-consistently the Green functions are obtained. This write-up is intended to highlight the short-comings of perturbation theory and also tout the advantages of the sea-boson technique(hep-th/9706006).

Michael Rudolf Vogl

Cláudio Andrade Macedo, Mauriaacio D. Coutinho-Filho

We present a careful analysis of the functional-integral approach as applied to the Hubbard model in the framework of diagrammatic perturbation theory. It is demonstrated that a proper comprehension of the formalism can be attained and that the functional-integral method is a very systematic technique, free of ambiguity. In particular, additional exact relations among physical quantities of interest are derived in the context of the formalism.

Jochen Pade

Yuqi Wang, Wei‐Hai Fang, Zhendong Li

Many-body perturbation theory (MBPT) based on Green’s functions and Feynman diagrams provides a fundamental theoretical framework for various ab initio computational approaches in molecular and materials science, including the random phase approximation (RPA) and GW approximation. Unfortunately, this perturbation expansion often fails in systems with strong multireference characters. Extending diagrammatic MBPT to the multireference case is highly nontrivial and remains largely unexplored, primarily due to the breakdown of Wick’s theorem. In this work, we develop a diagrammatic multireference generalization of MBPT for computing correlation energies of strongly correlated systems, by using the cumulant expansion of many-body Green’s functions in place of Wick’s theorem. This theoretical framework bridges the gap between MBPT in condensed matter physics and multireference perturbation theories (MRPT) in quantum chemistry, which had been almost exclusively formulated within time-independent wave function frameworks prior to this work. Our formulation enables the explicit incorporation of strong correlation effects from the outset as in MRPT, while treating residual weak interactions through a generalized diagrammatic perturbation expansion as in MBPT. As a concrete demonstration, we formulate a multireference (MR) extension of the standard single-reference (SR) RPA by systematically resumming generalized ring diagrams, which naturally leads to a unified set of equations applicable to both SR and MR cases. Benchmark calculations on prototypical molecular systems reveal that MR-RPA successfully resolves the well-known failure of SR-RPA in strongly correlated systems. This theoretical advancement paves the way for advancing ab initio computational methods through diagrammatic resummation techniques in future.