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Periodized Thermal Greens Functions and Applications

Andro Sabashvili

Published Aug 30, 2013• 0 citations
OpenAlex

Abstract

This work describes a new formalism for Fermionic thermal Greens functions that are discretized in imaginary time. The discretization makes the thermal Greens function periodic in imaginary (Matsubara) frequency space and requires a generalisation of the Dyson equation and Luttinger-Ward-Baym-Kadanoff functional. A Pade method is used to perform an analytic continuation of the periodized Matsubara Greens function to real frequencies which conserves the spectral weight and thus the discontinuity of the corresponding real time Greens function at t = 0. Due to the Matsubara Greens function periodicity, the discrete imaginary frequency space is relatively small which allows calculations at the extremely high precision which is necessary to perform a reliable Pade fit. We use the method to compute the single particle spectral function and energy loss function for doped bilayer graphene in the two-band limit, described by parabolic dispersion and Coulomb interaction. Calculations are performed in both the random phase approximation (RPA) and the fully self-consistent GW approximation. The formalism is also applied to dynamical mean field the- ory calculations using iterated perturbation theory (IPT) for the paramagnetic Hubbard model.

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Abstract We present a spectral weight conserving formalism for Fermionic thermal Green's functions that are discretized in imaginary time τ and thus periodic in imaginary (“Matsubara”) frequency i ωn. The formalism requires a generalization of the Dyson equation G (G0, Σ) and the Baym‐Kadanoff‐Luttinger‐Ward functional for the free energy β Ω = Γ (G). A conformal transformation is used to analytically continue the periodized Matsubara Green's function to real frequencies in a way that conserves the discontinuity at t = 0 of the corresponding real‐time Green's function. This allows numerical Green's function calculations of very high precision and it appears to give a well controlled convergent approximation in the τ discretization. The formalism is tested on dynamical mean field theory calculations of the paramagnetic Hubbard model.

arXiv:1103.3516•Annalen der Physik•Feb 24, 2012•2 citations

Cover Picture: Ann. Phys. 3–4/2012

A spectral weight conserving formalism for Fermionic thermal Green's functions is presented. The formalism requires a generalization of the Dyson equation and the Baym-Kadanoff-Luttinger-Ward functional for the free energy. The figure shows the spectral function A (details are given in the article, see Fig. 2). Picture: M. Granath et al., pp. 147–152 in this issue.

Annalen der Physik•Mar 21, 2012•0 citations

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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 $\ensuremath{\Lambda}$, $z$-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.

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cond-mat.str-elCross-listedarXiv:2601.19896•Jan 28, 2026•0 citations
This work describes a new formalism for Fermionic thermal Greens functions that are discretized in imaginary time. The discretization makes the thermal Greens function periodic in imaginary (Matsubara) frequency space and requires a generalisation of the Dyson equation and Luttinger-Ward-Baym-Kadanoff functional. A Pade method is used to perform an analytic continuation of the periodized Matsubara Greens function to real frequencies which conserves the spectral weight and thus the discontinuity of the corresponding real time Greens function at t = 0. Due to the Matsubara Greens function periodicity, the discrete imaginary frequency space is relatively small which allows calculations at the extremely high precision which is necessary to perform a reliable Pade fit. We use the method to compute the single particle spectral function and energy loss function for doped bilayer graphene in the two-band limit, described by parabolic dispersion and Coulomb interaction. Calculations are performed in both the random phase approximation (RPA) and the fully self-consistent GW approximation. The formalism is also applied to dynamical mean field the- ory calculations using iterated perturbation theory (IPT) for the paramagnetic Hubbard model.
Abstract We present a spectral weight conserving formalism for Fermionic thermal Green's functions that are discretized in imaginary time τ and thus periodic in imaginary (“Matsubara”) frequency i ωn. The formalism requires a generalization of the Dyson equation G (G0, Σ) and the Baym‐Kadanoff‐Luttinger‐Ward functional for the free energy β Ω = Γ (G). A conformal transformation is used to analytically continue the periodized Matsubara Green's function to real frequencies in a way that conserves the discontinuity at t = 0 of the corresponding real‐time Green's function. This allows numerical Green's function calculations of very high precision and it appears to give a well controlled convergent approximation in the τ discretization. The formalism is tested on dynamical mean field theory calculations of the paramagnetic Hubbard model.
We present results for many-body perturbation theory for the one-body Green's function at finite temperatures using the Matsubara formalism. Our method relies on the accurate representation of the single-particle states in standard Gaussian basis sets, allowing to efficiently compute, among other observables, quasiparticle energies and Dyson orbitals of atoms and molecules. In particular, we challenge the second-order treatment of the Coulomb interaction by benchmarking its accuracy for a well-established test set of small molecules, which includes also systems where the usual Hartree-Fock treatment encounters difficulties. We discuss different schemes how to extract quasiparticle properties and assess their range of applicability. With an accurate solution and compact representation, our method is an ideal starting point to study electron dynamics in time-resolved experiments by the propagation of the Kadanoff-Baym equations.
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.
This thesis is mainly a computational work studying the analytical continuation of Green’s functions using the Maximum Entropy method. A strongly correlated electron system is described with the single-band Hubbard model and paramagnetic solutions are studied using Dynamic Mean Field Theory on a Bethe lattice. Continuous Time Quantum Monte Carlo is used as Impurity solver, for the infinite Anderson model at a finite temperature, to obtain the Matsubara single-particle Green’s function propagator. Both metallic and insulating spectral functions are obtained using the Maximum Entropy Method. General properties of the Maximum Entropy Method as an analytic continuation method from imaginary to real time are also discussed.
We present a time-domain iteration scheme for solving the Dynamical Mean-Field Theory (DMFT) self-consistent equations using retarded Green's functions in real time. Unlike conventional DMFT approaches that operate in imaginary time or frequency space, our scheme operates directly with real-time quantities. This makes it particularly suitable for near-term quantum computing hardware with limited Hilbert spaces, where real-time propagation can be efficiently implemented via Trotterization or variational quantum algorithms. We map the effective impurity problem to a finite one-dimensional chain with a small number of bath sites, solved via exact diagonalization as a proof-of-concept. The hybridization function is iteratively updated through time-domain fitting until self-consistency. We demonstrate stable convergence across a wide range of interaction strengths for the half-filled Hubbard model on a Bethe lattice, successfully capturing the metal-to-insulator transition. Despite using limited time resolution and a minimal bath discretization, the spectral functions clearly exhibit the emergence of Hubbard bands and the suppression of spectral weight at the Fermi level as interaction strength increases. This overcomes major limitations of two-site DMFT approximations by delivering detailed spectral features while preserving efficiency and compatibility with quantum computing platforms through real-time dynamics.