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.
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.
A thorough analytical and numerical characterization of the whole perturbation series of one-particle many-body Green's function (MBGF) theory is presented in a pedagogical manner. Three distinct but equivalent algebraic (first-quantized) recursive definitions of the perturbation series of the Green's function are derived, which can be combined with the well-known recursion for the self-energy. Six general-order algorithms of MBGF are developed, each implementing one of the three recursions, the ΔMPn method (where n is the perturbation order) [S. Hirata et al., J. Chem. Theory Comput. 11, 1595 (2015)], the automatic generation and interpretation of diagrams, or the numerical differentiation of the exact Green's function with a perturbation-scaled Hamiltonian. They all display the identical, nondivergent perturbation series except ΔMPn, which agrees with MBGF in the diagonal and frequency-independent approximations at 1≤n≤3 but converges at the full-configuration-interaction (FCI) limit at n=∞ (unless it diverges). Numerical data of the perturbation series are presented for Koopmans and non-Koopmans states to quantify the rate of convergence towards the FCI limit and the impact of the diagonal, frequency-independent, or ΔMPn approximation. The diagrammatic linkedness and thus size-consistency of the one-particle Green's function and self-energy are demonstrated at any perturbation order on the basis of the algebraic recursions in an entirely time-independent (frequency-domain) framework. The trimming of external lines in a one-particle Green's function to expose a self-energy diagram and the removal of reducible diagrams are also justified mathematically using the factorization theorem of Frantz and Mills. Equivalence of ΔMPn and MBGF in the diagonal and frequency-independent approximations at 1≤n≤3 is algebraically proven, also ascribing the differences at n = 4 to the so-called semi-reducible and linked-disconnected diagrams.
A new approach to the one-particle Green's functions G for finite electronic systems is presented. This approach is based on the diagrammatic perturbation expansions of the Green's function and of the dynamic self-energy part M related to G via the Dyson equation. The exact summation of the latter expansion is reformulated in terms of a simple algebraic form referred to as algebraic diagrammatic construction (ADC). The ADC defines in a systematical way a set of approximation schemes (nth-order ADC schemes) that represent infinite partial summations for M and (via the Dyson equation) for G being complete through nth order of perturbation theory. The corresponding mathematical procedures are essentially Hermitian eigenvalue problems in restricted configuration spaces of unperturbed ionic configurations. Explicit equations for the second-, third-, and fourth-order ADC schemes are derived and analyzed. While the second- and third-order schemes can be viewed as systematic rederivations of previous approximation schemes, the fourth-order ADC scheme represents a complete fourth-order approximation for the self-energy and the one-particle Green's function which was hitherto not available.
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.
At present, the only general method available for gaining knowledge from the fundamental principles about the dynamics of a system is the perturbative study. According to Feynman, as described in Chapter 4, instead of formulating quantum theory in terms of operators, the canonical formulation, for calculational purposes quantum dynamics can conveniently be formulated in terms of a few simple stenographic rules, the Feynman rules for propagators and interaction vertices. In Chapters 4 and 5, we showed how to arrive at the Feynman rules of diagrammatic perturbation theory for non-equilibrium states starting from the Hamiltonian defining the theory. The feature of non-equilibrium states, originally carried by the dynamical indices, could be expressed in terms of two simple universal vertex rules for the RAK-components of the matrix Green's functions. We are thus well acquainted with diagrammatics even for the description of non-equilibrium situations. However, for the situations studied using the quantum kinetic equations in Chapters 7 and 8, only the Dyson equation was needed, i.e. the self-energy, the 2-state one-particle irreducible amputated Green's function. No need for higher-order vertex functions was required, and the full flourishing diagrammatics was not put into action. In this chapter we shall proceed the other way around. We shall show that the diagrammatics of a physical theory, including the description of non-equilibrium states, can be obtained by simply stating quantum dynamics, the superposition principle, as the two exclusive options for a particle: to interact or not to interact ! From this simple Shakespearean approach we shall construct the Feynman diagrammatics of non-equilibrium dynamics.
Perturbation theory using self-consistent Green's functions is one of the most widely used approaches to study many-body effects in condensed matter. On the basis of general considerations and by performing analytical calculations for the specific example of the Hubbard atom, we discuss some key features of this approach. We show that when the domain of the functionals that are used to realize the map between the noninteracting and the interacting Green's functions is properly defined, there exists a class of self-energy functionals for which the self-consistent Dyson equation has only one solution, which is the physical one. We also show that manipulation of the perturbative expansion of the interacting Green's function may lead to a wrong self-energy as a functional of the interacting Green's function, at least for some regions of the parameter space. These findings confirm and explain numerical results of Kozik et al. for the widely used skeleton series of Luttinger and Ward [Phys. Rev. Lett. 114, 156402 (2015)]. Our study shows that it is important to distinguish between the maps between sets of functions and the functionals that realize those maps. We demonstrate that the self-consistent Green's functions approach itself is not problematic, whereas the functionals that are widely used may have a limited range of validity.
We generate the perturbative expansion of the single particle Green's function and related self-energy for a half-filled single-band Hubbard model on a square lattice. We invoke algorithmic Matsubara integration to evaluate single-particle quantities for real and Matsubara frequencies and verify results through comparison to existing data on the Matsubara axis. With low-order expansions at weak coupling we observe a number of outcomes expected at higher orders: the opening of a gap, pseudogap behavior, and Fermi-surface reconstruction. Based on low-order perturbations, we consider the phase diagram that arises from truncated expansions of the self-energy and Green's function and their relation via the Dyson equation. From Matsubara axis data, we observe insulating behavior in direct expansions of the Green's function, whereas the same order of truncation of the self-energy produces metallic behavior. This observation is supported by additional calculations for real frequencies. We attribute this difference to the order in which diagrams are implicitly summed in the Dyson series. By separating the reducible and irreducible contributions at each order we show that the reducible diagrams implicitly summed in the Dyson equation lead to incorrect physics in the half-filled Hubbard model. Our observations for this particular case lead us to question the utility of the Dyson equation for any problem that shows a disparity between reducible and irreducible contributions to the expansion of the Green's function.