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arXiv:1007.3403 · Physical Review B

Finite-temperature linear conductance from the Matsubara Green’s function without analytic continuation to the real axis

Christoph Karrasch, V. Meden, Kurt Schönhammer

Published Sep 15, 2010• 32 citations
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Abstract

We illustrate how to calculate the finite-temperature linear-response conductance of quantum impurity models from the Matsubara Green's function. A continued fraction expansion of the Fermi distribution is employed which was recently introduced by Ozaki [Phys. Rev. B 75, 035123 (2007)] and converges much faster than the usual Matsubara representation. We give a simplified derivation of Ozaki's idea using concepts from condensed matter theory and present results for the rate of convergence. In case that the Green's function of some model of interest is only known numerically, interpolating between Matsubara frequencies is much more stable than carrying out an analytic continuation to the real axis. We demonstrate this explicitly by considering an infinite tight-binding chain with a single site impurity as an exactly solvable test system, showing that it is advantageous to calculate transport properties directly on the imaginary axis. The formalism is applied to the single impurity Anderson model and the linear conductance at finite temperatures is calculated reliably at small to intermediate Coulomb interactions by virtue of the Matsubara functional renormalization group. Thus, this quantum many-body method combined with the continued fraction expansion of the Fermi function constitutes a promising tool to address more complex quantum dot geometries at finite temperatures.

DOI
10.1103/physrevb.82.125114

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We illustrate how to calculate the finite-temperature linear-response conductance of quantum impurity models from the Matsubara Green's function. A continued fraction expansion of the Fermi distribution is employed which was recently introduced by Ozaki [Phys. Rev. B 75, 035123 (2007)] and converges much faster than the usual Matsubara representation. We give a simplified derivation of Ozaki's idea using concepts from condensed matter theory and present results for the rate of convergence. In case that the Green's function of some model of interest is only known numerically, interpolating between Matsubara frequencies is much more stable than carrying out an analytic continuation to the real axis. We demonstrate this explicitly by considering an infinite tight-binding chain with a single site impurity as an exactly solvable test system, showing that it is advantageous to calculate transport properties directly on the imaginary axis. The formalism is applied to the single impurity Anderson model and the linear conductance at finite temperatures is calculated reliably at small to intermediate Coulomb interactions by virtue of the Matsubara functional renormalization group. Thus, this quantum many-body method combined with the continued fraction expansion of the Fermi function constitutes a promising tool to address more complex quantum dot geometries at finite temperatures.
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.
We study transport properties of quantum impurity systems using the functional renormalization group. The latter is an RG-based diagrammatic tool to treat Coulomb interactions in a fast and flexible way. Prior applications, which employed a simple first-order (Hartree-Fock-like) scheme to truncate the FRG flow equations within the Matsubara formalism, succeeded in accurately describing linear transport of various quantum dot geometries at zero temperature T=0. In a nutshell, advance in this Thesis is three-fold. First, we introduce a frequency-dependent second-order approximation in order to eventually compute finite-energy properties such as the conductance at T>0 (mainly focusing on the single impurity Anderson model). Second, a generalisation of the Hartree-Fock-like approach to Keldysh space allows for addressing the non-equilibrium steady-state dynamics of the interacting resonant level model. Third, we investigate the physics of a quantum dot Josephson junction as well as the charging of a single narrow level using the first-order scheme.
Diagrammatic expansions are a central tool for treating correlated electron systems. At thermal equilibrium, they are most naturally defined within the Matsubara formalism. However, extracting any dynamic response function from a Matsubara calculation ultimately requires the ill-defined analytical continuation from the imaginary- to the real-frequency domain. It was recently proposed [A. Taheridehkordi et al., Phys. Rev. B 99, 035120 (2019)] that the internal Matsubara summations of any interaction-expansion diagram can be performed analytically by using symbolic algebra algorithms. The result of the summations is then an analytical function of the complex frequency rather than Matsubara frequency. Here we apply this principle and develop a diagrammatic Monte Carlo technique which yields results directly on the real-frequency axis. We present results for the self-energy $\mathrm{\ensuremath{\Sigma}}(\ensuremath{\omega})$ of the doped $32\ifmmode\times\else\texttimes\fi{}32$ cyclic square-lattice Hubbard model in a nontrivial parameter regime, where signatures of the pseudogap appear close to the antinode. We discuss the behavior of the perturbation series on the real-frequency axis and in particular show that one must be very careful when using the maximum entropy method on truncated perturbation series. Our approach holds great promise for future application in cases when analytical continuation is difficult and moderate-order perturbation theory may be sufficient to converge the result.
We investigate nonequilibrium properties of the single-impurity Anderson model by means of the functional renormalization group (fRG) within Keldysh formalism. We present how the level broadening $\ensuremath{\Gamma}/2$ can be used as flow parameter for the fRG. This choice preserves important aspects of the Fermi-liquid behavior that the model exhibits in case of particle-hole symmetry. An approximation scheme for the Keldysh fRG is developed which accounts for the frequency dependence of the two-particle vertex in a way similar but not equivalent to a recently published approximation to the equilibrium Matsubara fRG. Our method turns out to be a flexible tool for the study of weak to intermediate on-site interactions $U\ensuremath{\lesssim}3\ensuremath{\Gamma}$. In equilibrium we find excellent agreement with numerical RG results for the linear conductance at finite gate voltage, magnetic field, and temperature. In nonequilibrium, our results for the current agree well with time-dependent density-matrix RG. For the nonlinear conductance as function of the bias voltage, we propose reliable results at finite magnetic field and finite temperature. Furthermore, we demonstrate the exponentially small scale of the Kondo temperature to appear in the second-order derivative of the self-energy. We show that the approximation is, however, not able to reproduce the scaling of the effective mass at large interactions.
A major challenge in the field of correlated electrons is the computation of dynamical correlation functions. For comparisons with experiment, one is interested in their real-frequency dependence. This is difficult to compute because imaginary-frequency data from the Matsubara formalism require analytic continuation, a numerically ill-posed problem. Here, we apply quantum field theory to the single-impurity Anderson model using the Keldysh instead of the Matsubara formalism with direct access to the self-energy and dynamical susceptibilities on the real-frequency axis. We present results from the functional renormalization group (fRG) at the one-loop level and from solving the self-consistent parquet equations in the parquet approximation. In contrast with previous Keldysh fRG works, we employ a parametrization of the four-point vertex which captures its full dependence on three real-frequency arguments. We compare our results to benchmark data obtained with the numerical renormalization group and to second-order perturbation theory. We find that capturing the full frequency dependence of the four-point vertex significantly improves the fRG results compared with previous implementations, and that solving the parquet equations yields the best agreement with the numerical renormalization group benchmark data but is only feasible up to moderate interaction strengths. Our methodical advances pave the way for treating more complicated models in the future.
We implement a highly efficient strong-coupling expansion for the Green's function of the Hubbard model. In the limit of extreme correlations, where the onsite interaction is infinite, the evaluation of diagrams simplifies dramatically enabling us to carry out the expansion to the eighth order in powers of the hopping amplitude. We compute the finite-temperature Green's function analytically in the momentum and Matsubara frequency space as a function of the electron density. Employing Padé approximations, we study the equation of state, Kelvin thermopower, momentum distribution function, quasiparticle fraction, and quasiparticle lifetime of the system at temperatures lower than, or of the order of, the hopping amplitude. We also discuss several different approaches for obtaining the spectral functions through analytic continuation of the imaginary frequency Green's function, and show results for the system near half filling. We benchmark our results for the equation of state against those obtained from a numerical linked-cluster expansion carried out to the eleventh order.