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arXiv:1103.3516 · Annalen der Physik

Discretized thermal Green's functions

Mats Granath, A. Sabashvili, Hugo U. R. Strand, S. Östlund

Published Feb 24, 2012• 2 citations
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Abstract

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.

DOI
10.1002/andp.201100262

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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.
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 Multiparticle thermodynamic Green’s functions, defined in terms of grand canonical ensemble averages of time-ordered products of creation and annihilation operators, are interpreted as tracing the amplitude for time-developing correlated interacting particle motions taking place in the background of a thermal ensemble. Under equilibrium conditions, time-translational invariance permits the one-particle thermal Green’s function to be represented in terms of a single frequency, leading to a Lehmann spectral representation whose frequency poles describe the energy spectrum. This Green’s function has finite values for both t>t′ and t<t′ (unlike retarded Green’s functions), and the two parts G1> and G1< (respectively) obey a simple proportionality relation that facilitates the introduction of a spectral weight function: It is also interpreted in terms of a periodicity/antiperiodicity property of a modified Green’s function in imaginary time capable of a Fourier series representation with imaginary (Matsubara) frequencies. The analytic continuation from imaginary time to real time is discussed, as are related commutator/anticommutator functions, also retarded/advanced Green’s functions, and the spectral weight sum rule is derived. Statistical thermodynamic information is shown to be embedded in physical features of the one- and two-particle thermodynamic Green’s functions.
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.
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.
In this article, the numerical level representation of imaginary time Green's functions based on a low rank decomposition of the discrete Lehmann spectral representation (DLR) using an effective spectral density has been presented with illustrative efficiency. The DLR basis consists of a collection of exponentials chosen by interpolation decomposition to ensure stable and efficient recovery of imaginary time Green functions or Matsubara frequency samples (Kaye et al., 2022). This implementation to fit behavior of a low-temperature spinless free fermionics-electron gas quantum system requires much fewer degrees of freedom for the standard discretizations. The basic functions of DLR are explicit; carefully chosen to ensure a stable and accurate approach, simplifying standard operations. Importantly, the function can be explicitly transformed to the Matsubara frequency domain or obtained directly by interpolation on a Matsubara frequency grid.