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arXiv:2605.26887

Self-Consistent Spectral Quadrature Approach to Many-Body Green Functions

Stanislav Yu. Kruchinin

Published May 26, 2026• 0 citations
arXivHTMLPDF

Abstract

We develop a self-consistent spectral quadrature (sc-SQ) framework for the calculation of many-body Green functions. The method approximates the Källén--Lehmann spectral measure by Gauss--Christoffel (GC) quadrature, yielding a rational Green function representation with guaranteed spectral positivity that exactly reproduces the first $2N$ spectral moments at pole order $N$. A key component is an SVD-based rank-selection criterion on the Hankel matrix, which identifies the numerically resolvable pole rank $N^*$ from the singular-value gap and acts as a precision-guided diagnostic of correlation complexity. The scheme is made self-consistent by requiring that the spectral function used to evaluate expectation values coincides with the spectral function generated by the quadrature reconstruction. This defines a fixed-point hierarchy that connects systematically to established approximations, including Hartree--Fock and Hubbard-I, and incorporates non-perturbative features such as multi-peak spectral structure. We benchmark the approach for the Anderson impurity model against numerical renormalization group (NRG) results and apply it within dynamical mean-field theory for the Hubbard model on the Bethe lattice. The method captures the three-peak Anderson impurity spectrum and the suppression of quasiparticle weight in the half-filled Hubbard model on the Bethe lattice, including Mott-gap formation on the insulating branch for $N\geqslant 5$, in qualitative agreement with NRG references.

DOI
10.48550/arxiv.2605.26887

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We develop a self-consistent spectral quadrature (sc-SQ) framework for the calculation of many-body Green functions. The method approximates the Källén--Lehmann spectral measure by Gauss--Christoffel (GC) quadrature, yielding a rational Green function representation with guaranteed spectral positivity that exactly reproduces the first 2N2N2N spectral moments at pole order NNN. A key component is an SVD-based rank-selection criterion on the Hankel matrix, which identifies the numerically resolvable pole rank N∗N^*N∗ from the singular-value gap and acts as a precision-guided diagnostic of correlation complexity. The scheme is made self-consistent by requiring that the spectral function used to evaluate expectation values coincides with the spectral function generated by the quadrature reconstruction. This defines a fixed-point hierarchy that connects systematically to established approximations, including Hartree--Fock and Hubbard-I, and incorporates non-perturbative features such as multi-peak spectral structure. We benchmark the approach for the Anderson impurity model against numerical renormalization group (NRG) results and apply it within dynamical mean-field theory for the Hubbard model on the Bethe lattice. The method captures the three-peak Anderson impurity spectrum and the suppression of quasiparticle weight in the half-filled Hubbard model on the Bethe lattice, including Mott-gap formation on the insulating branch for N⩾5N\geqslant 5N⩾5, in qualitative agreement with NRG references.
We introduce an alternative approach for obtaining smooth finite-temperature spectral functions of quantum impurity models using the numerical renormalization group (NRG) technique. It is based on calculating first the Green's function on the imaginary-frequency axis, followed by an analytic continuation to the real-frequency axis using Pad\'e approximants. The arbitrariness in choosing a suitable kernel in the conventional broadening approach is thereby removed and, furthermore, we find that the Pad\'e method is able to resolve fine details in spectral functions with less artifacts on the scale of $\ensuremath{\omega}\ensuremath{\sim}T$. We discuss the convergence properties with respect to the NRG calculation parameters (discretization $\ensuremath{\Lambda}$, zzz-averaging, truncation cutoff) and the number of Matsubara points taken into account in the analytic continuation. We test the technique on the single-impurity Anderson model and the Hubbard model (within the dynamical mean-field theory). For the Anderson impurity model, we discuss the shape of the Kondo resonance and its temperature dependence. For the Hubbard model, we discuss the inner structure of the Hubbard bands in metallic and insulating solutions at half-filling, as well as in the doped Mott insulator. Based on these test cases, we conclude that the Pad\'e approximant approach provides improved results for spectral functions at low-frequency scales of $\ensuremath{\omega}\ensuremath{\lesssim}T$ and that it is capable of resolving sharp spectral features also at high frequencies.
The many-body problem is usually approached from one of two perspectives: the first originates from an action and is based on Feynman diagrams, the second is centered around a Hamiltonian and deals with quantum states and operators.The connection between results obtained in either way is made through spectral (or Lehmann) representations, well known for two-point correlation functions.Here, we complete this picture by deriving generalized spectral representations for multipoint correlation functions that apply in all of the commonly used many-body frameworks: the imaginary-frequency Matsubara and the realfrequency zero-temperature and Keldysh formalisms.Our approach separates spectral from time-ordering properties and thereby elucidates the relation between the three formalisms.The spectral representations of multipoint correlation functions consist of partial spectral functions and convolution kernels.The former are formalism independent but system specific; the latter are system independent but formalism specific.Using a numerical renormalization group method described in the accompanying paper, we present numerical results for selected quantum impurity models.We focus on the four-point vertex (effective interaction) obtained for the single-impurity Anderson model and for the dynamical mean-field theory solution of the one-band Hubbard model.In the Matsubara formalism, we analyze the evolution of the vertex down to very low temperatures and describe the crossover from strongly interacting particles to weakly interacting quasiparticles.In the Keldysh formalism, we first benchmark our results at weak and infinitely strong interaction and then reveal the rich real-frequency structure of the dynamical mean-field theory vertex in the coexistence regime of a metallic and insulating solution.
We develop a method for calculating the self-energy of a quantum impurity coupled to a continuous bath by stochastically generating a distribution of finite Anderson models that are solved by exact diagonalization, using the noninteracting local spectral function as a probability distribution for the sampling. The method enables calculation of the full analytic self-energy and single-particle Green's function in the complex frequency plane, without analytic continuation, and can be used for both finite and zero temperature at arbitrary fillings. Results are in good agreement with imaginary frequency data from continuous-time quantum Monte Carlo calculations for the single-impurity Anderson model and the two-orbital Hubbard model within dynamical mean-field theory (DMFT) as well as real frequency data for self-energy of the single-band Hubbard model within DMFT using the numerical renormalization group. The method should be applicable to a wide range of quantum impurity models and particularly useful when high-precision real frequency results are sought.
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.
We present a method for the calculation of dynamical correlation functions of quantum impurity systems out of equilibrium using Wilson’s numerical renormalization group (NRG). Our formulation is based on a complete basis set of the Wilson chain and embeds the recently derived algorithm for equilibrium spectral functions. Our method fulfils the spectral weight conserving sum-rule exactly by construction. A local Coulomb repulsion U >0 is switched on at t = 0, and the asymptotic steady-state spectral functions are obtained for various values of U as well as magnetic field strength H and temperature T . These benchmark tests show excellent agreement between the time-evolved and the directly calculated equilibrium NRG spectra for finite U . This method could be used for calculating steady-state non-equilibrium spectral functions at finite bias through interacting nanodevices.
The self-energy method for quantum impurity models expresses the correlation part of the self-energy in terms of the ratio of two Green's functions and allows for a more accurate calculation of equilibrium spectral functions than is possible directly from the one-particle Green's function [Bulla et al., J. Phys.: Condens. Matter 10, 8365 (1998)], for example, within the numerical renormalization group method. In addition, the self-energy itself is a central quantity required in the dynamical mean field theory of strongly correlated lattice models. Here, we show how to generalize the self-energy method to the time-dependent situation for the prototype model of strong correlations, the Anderson impurity model. We use the equation-of-motion method to obtain closed expressions for the local Green's function in terms of a time-dependent correlation self-energy, with the latter being given as a ratio of a one-particle time-dependent Green's function and a higher-order correlation function. We benchmark this self-energy approach to time-dependent spectral functions against the direct approach within the time-dependent numerical renormalization group method. The self-energy approach improves the accuracy of time-dependent spectral function calculations, and the closed-form expressions for the Green's function allow for a clear picture of the time evolution of spectral features at the different characteristic time scales. The self-energy approach is of potential interest also for other quantum impurity solvers for real-time evolution, including time-dependent density matrix renormalization group and continuous-time quantum Monte Carlo techniques.