Many-body perturbation theory (MBPT) is widely used in quantum physics, chemistry, and materials science. At the heart of MBPT is the Feynman diagrammatic expansion, which is, simply speaking, an elegant way of organizing the combinatorially growing number of terms of a certain Taylor expansion. In particular, the construction of the `bold Feynman diagrammatic expansion' involves the partial resummation to infinite order of possibly divergent series of diagrams. This procedure demands investigation from both the combinatorial (perturbative) and the analytical (non-perturbative) viewpoints. In Part II of this two-part series, we approach the analytical investigation of the bold diagrammatic expansion in the simplified setting of Gibbs measures (known as the Euclidean lattice field theory in the physics literature). Using non-perturbative methods, we rigorously construct the Luttinger-Ward formalism for the first time, and we prove that the bold diagrammatic series can be obtained directly via an asymptotic expansion of the Luttinger-Ward functional, circumventing the partial resummation technique. Moreover we prove that the Dyson equation can be derived as the Euler-Lagrange equation associated with a variational problem involving the Luttinger-Ward functional. We also establish a number of key facts about the Luttinger-Ward functional, such as its transformation rule, its form in the setting of the impurity problem, and its continuous extension to the boundary of the domain of physical Green's functions.
Many-body perturbation theory (MBPT) is widely used in quantum physics, chemistry, and materials science. At the heart of MBPT is the Feynman diagrammatic expansion, which is, simply speaking, an elegant way of organizing the combinatorially growing number of terms of a certain Taylor expansion. In particular, the construction of the `bold Feynman diagrammatic expansion' involves the partial resummation to infinite order of possibly divergent series of diagrams. This procedure demands investigation from both the combinatorial (perturbative) and the analytical (non-perturbative) viewpoints. In Part II of this two-part series, we approach the analytical investigation of the bold diagrammatic expansion in the simplified setting of Gibbs measures (known as the Euclidean lattice field theory in the physics literature). Using non-perturbative methods, we rigorously construct the Luttinger-Ward formalism for the first time, and we prove that the bold diagrammatic series can be obtained directly via an asymptotic expansion of the Luttinger-Ward functional, circumventing the partial resummation technique. Moreover we prove that the Dyson equation can be derived as the Euler-Lagrange equation associated with a variational problem involving the Luttinger-Ward functional. We also establish a number of key facts about the Luttinger-Ward functional, such as its transformation rule, its form in the setting of the impurity problem, and its continuous extension to the boundary of the domain of physical Green's functions.
Many-body perturbation theory (MBPT) is widely used in quantum physics, chemistry, and materials science. At the heart of MBPT is the Feynman diagrammatic expansion, which is, simply speaking, an elegant way of organizing the combinatorially growing number of terms of a certain Taylor expansion. In particular, the construction of the `bold Feynman diagrammatic expansion' involves the partial resummation to infinite order of possibly divergent series of diagrams. This procedure demands investigation from both the combinatorial (perturbative) and the analytical (non-perturbative) viewpoints. In Part I of this two-part series, we illustrate how the combinatorial properties of Feynman diagrams in MBPT can be studied in the simplified setting of Gibbs measures (known as the Euclidean lattice field theory in the physics literature) and provide a self-contained explanation of Feynman diagrams in this setting. We prove the combinatorial validity of the bold diagrammatic expansion, with methods generalizable to several types of field theories and interactions. Our treatment simplifies the presentation and numerical study of known techniques in MBPT such as the self-consistent Hartree-Fock approximation (HF), the second-order Green's function approximation (GF2), and the GW approximation. The bold diagrams are closely related to the Luttinger-Ward (LW) formalism, which was proposed in 1960 but whose analytic properties have not been rigorously established. The analytical study of the LW formalism in the setting of Gibbs measures will be the topic of Part II.
The Luttinger-Ward functional was proposed more than five decades ago and has been used to formally justify most practically used Green's function methods for quantum many-body systems. Nonetheless, the very existence of the Luttinger-Ward functional has been challenged by recent theoretical and numerical evidence. We provide a rigorously justified Luttinger-Ward formalism, in the context of Euclidean lattice field theory. Using the Luttinger-Ward functional, the free energy can be variationally minimized with respect to Green's functions in its domain. We then derive the widely used bold diagrammatic expansion rigorously, without relying on formal arguments such as partial resummation of bare diagrams to infinite order.
Using a general-order ab initio many-body Green's function method, we numerically illustrate several pathological behaviors of the Feynman-Dyson diagrammatic perturbation expansion of one-particle many-body Green's functions as electron Feynman propagators. (i) The perturbation expansion of the frequency-dependent self-energy is not convergent at the exact self-energy in many frequency domains. (ii) An odd-perturbation-order self-energy has a qualitatively wrong shape and, as a result, many roots of the corresponding Dyson equation are nonphysical in that the poles may be complex or residues can exceed unity or be negative. (iii) A higher even-order self-energy consists of vertical lines at many frequencies, predicting numerous phantom poles with zero residues. (iv) Infinite partial resummations of diagrams by vertex or edge renormalization tend to exacerbate these pathologies. (v) The nonconvergence is caused by the nonanalyticity of the rational-function form of the exact Green's function at many frequencies, where the radius of convergence of its Taylor expansion is zero. This is consistent with the fact that (vi) Pad\'e approximants (power-series expansions of a rational function) can largely restore the correct shape and poles of the Green's function. Nevertheless, not only does the nonconvergence render higher-order Feynman-Dyson diagrammatic perturbation theory useless for many lower-lying ionization or higher-lying electron-attachment states but it also calls into question the validity of its combined use with the Ans\"atze requiring the knowledge of all poles and residues. Such Ans\"atze include the Galitskii-Migdal identity, the self-consistent Green's function methods, and some models of the algebraic diagrammatic construction.
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.
We consider a number of questions regarding the Luttinger-Ward functional and the many-body perturbation series expansion of the proper self-energy Σ(k;z) specific to uniform ground states (ensemble of states) of interacting fermion systems in terms of skeleton self-energy diagrams and the interacting Green function G(k;z). Utilising a link between the latter series expansion and the classical moment problem (of the Hamburger type), along with the associated continued-fraction expansion, we reaffirm our earlier observation (2007) that for lattice models of fermions interacting through short-range two-body potentials (i.e. for Hubbard-like models) this series is uniformly convergent for almost all wave vectors k and complex energies z. The limit of this series is unique. We inquire into the reasons underlying the contrary observation by Kozik et al. (2015) regarding skeleton-diagrammatic perturbation series expansion of Σ. In doing so, we make a number of observations of general interest. Chief amongst these, we observe that contrary to general belief thermal correlation functions calculated in the energy domain (i.e. over the set of the relevant Matsubara frequencies) are generally unreliable, in contrast to those calculated in the imaginary-time domain. In an appendix we present a symbolic computational formalism and short programs for singling out topologically distinct proper self-energy diagrams that are algebraically equivalent up to determinate multiplicative constants. This complements the work presented in our previous publication (2019). [Abridged abstract]
This dissertation concerns the quantum many-body problem, which is the problem of predicting the properties of systems of several quantum particles from the first principles of quantum mechanics. Included under this umbrella are various problems of fundamental importance in quantum chemistry, condensed matter physics, and materials science. Of particular interest is the electronic structure problem, the problem of determining the state of the electrons in a system with fixed atomic nuclei. Since direct numerical solution of the many-body Schrödinger equation is intractable even for systems of moderate size, a diverse array of approximate methods has been developed. The broad goals of this dissertation are to improve the mathematical understanding of certain widely-used approximations, as well as to propose new methods. Roughly speaking, we consider three (overlapping) categories of methods: Green's function methods, embedding methods, and variational methods.One can understand Green's function methods in terms of many-body perturbation theory, which computes series expansions of physical quantities about a non-interacting reference system. These expansions can be expressed graphically in terms of Feynman diagrams, which can in turn be reorganized, in some cases, into an expansion in terms of so-called bold diagrams. Green's function methods can be specified by choosing a subset of bold diagrams to approximate the sum. At the same time, such methods can be understood in terms of an object known as the Luttinger-Ward (LW) functional, which admits a representation in terms of the bold diagrams. Many aspects of these constructions are purely formal, and indeed the existence of the fermionic LW functional as a single-valued functional has recently been called into question. To contribute to the understanding of these issues, we provide rigorous proofs of the combinatorial construction and analytic interpretation of the bold diagrams in the simplified setting of a classical field theory. In this setting we also provide a rigorous non-perturbative construction of the LW functional via convex duality and prove several key properties, including continuity up to the boundary of its domain and asymptotics in the limit of large interaction.Quantum embedding methods, meanwhile, view a large system as being composed of smaller fragments that are treated with high accuracy and embedded in the larger system in a mutually consistent way. Inspired by a connection between the boundary analysis of the LW functional and embedding, we perform similar analysis for the 1-RDM theory for fermionic systems, which is also developed via convex duality, illustrating a relation to fermionic embedding methods such as the density matrix embedding theory (DMET).Another embedding method of note is the dynamical mean-field theory (DMFT), which is at the same time a Green's function method that can be understood in terms of the LW functional. DMFT relies on the solution of impurity problems, which specify the embedding of an interacting system into a non-interacting bath. Underlying DMFT is a result about the sparsity pattern of the self-energy matrix for impurity problems, which to our knowledge has not been proved in the literature. We provide a rigorous proof of this result in various classical and quantum settings. We go on to investigate the fermionic DMFT in depth, identifying the key mathematical structures that appear in the algorithmic loop for solving it and using these to prove the well-posedness of this loop, in a certain sense.Finally, we introduce a suite of new approaches to the quantum many-body problem that provide variational lower bounds to the ground-state energy. These methods, which combine the themes of convexity and embedding, are based on novel convex relaxations of the variational principles for the ground-state energies of many-body systems. To begin, we recover a second-quantized version of the formalism of strictly correlated electrons (SCE), which yields an exact expression for the exchange-correlation functional in Kohn-Sham density functional theory in the limit of infinite Coulomb repulsion in terms of the solution of a multi-marginal optimal transport problem. We introduce a semidefinite relaxation method for approximately solving this problem and obtaining a lower bound for the ground-state energy. The ideas underlying this relaxation are generalized considerably, outside the context of SCE, to yield much tighter lower bounds, which we validate numerically for both quantum spin systems and fermionic systems. We also describe how these relaxation methods can be interpreted as embedding methods via convex duality.