We illustrate how to calculate the finite-temperature linear-response conductance of quantum impurity models from the Matsubara Green 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 many-body condensed matter theory and present results for the rate of convergence. In case that the Green 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.
The ill-posed analytic continuation problem for Green's functions or self-energies can be done using the Padé rational polynomial approximation. However, to extract accurate results from this approximation, high precision input data of the Matsubara Green's function are needed. The calculation of the Matsubara Green's function generally involves a Matsubara frequency summation which cannot be evaluated analytically. Numerical summation is requisite but it converges slowly with the increase of the Matsubara frequency. Here we show that this slow convergence problem can be significantly improved…
Finite-temperature quantum field theories are formulated in terms of Green's functions and self-energies on the Matsubara axis. In multi-orbital systems, these quantities are related to positive semidefinite matrix-valued functions of the Carathéodory and Schur class. Analysis, interpretation and evaluation of derived quantities such as real-frequency response functions requires analytic continuation of the off-diagonal elements to the real axis. We derive the criteria under which such functions exist for given Matsubara data and present an interpolation algorithm that intrinsically respects t…
We develop a novel analytic continuation method for self-energies on the Matsubara domain as computed by quantum Monte Carlo simulations within dynamical mean field theory (QMC+DMFT). Unlike a maximum entropy (maxEn) procedure employed for the last thirty years, our approach is based on a machine learning (ML) technique in combination with the iterative perturbative theory impurity solver of the dynamical mean field theory self-consistent process (IPT+DMFT). The input and output training datasets for ML are simultaneously obtained from IPT+DMFT calculations on Matsubara and real frequency doma…
We present an algorithm to evaluate Matsubara sums for Feynman diagrams comprised of bare Green's functions with single-band dispersions with local U Hubbard interaction vertices. The algorithm provides an exact construction of the analytic result for the frequency integrals of a diagram that can then be evaluated for all parameters $U$, temperature $T$, chemical potential $μ$, external frequencies and internal/external momenta. This method allows for symbolic analytic continuation of results to the real frequency axis, avoiding any ill-posed numerical procedure. When combined with diagrammati…
We present a new charge self-consistent scheme combining Density Functional and Dynamical Mean Field Theory, which uses Green's function of multiple scattering-type. In this implementation the many-body effects are incorporated into the Kohn-Sham iterative scheme without the need for the numerically ill-posed analytic continuation of the Green's function and of the self-energy. This is achieved by producing the Kohn-Sham Hamiltonian in the sub-space of correlated partial waves and allows to formulate the Green's function directly on the Matsubara axis. The spectral moments of the Matsubara Gre…
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 [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…
We discuss the formal relationship between the real-time Keldysh and imaginary-time theory for nonequilibrium in quantum dot systems. The latter can be reformulated using the recently proposed Matsubara voltage approach. We establish general conditions for correct analytic continuation procedure on physical observables, and apply the technique to the calculation of static quantities in steady-state non-equilibrium for a quantum dot subject to a finite bias voltage and external magnetic field. Limitations of the Matsubara voltage approach are also pointed out.
A new algorithm for analytic continuation of noisy quantum Monte Carlo (QMC) data from the Matsubara domain to real frequencies is proposed. Unlike the widely used maximum-entropy (MaxEnt) procedure, our method is linear with respect to input data and can therefore be applied to off-diagonal components of a thermal Green's function, or to a self-energy function. The latter possibility is used to analyze QMC results for the half-filled single-band Hubbard model on a Bethe lattice at a low temperature. Our method qualitatively resolves peaks near the inner edges of the Hubbard bands in the vicin…
We present $\texttt{Maxent}$, a tool for performing analytic continuation of spectral functions using the maximum entropy method. The code operates on discrete imaginary axis datasets (values with uncertainties) and transforms this input to the real axis. The code works for imaginary time and Matsubara frequency data and implements the 'Legendre' representation of finite temperature Green's functions. It implements a variety of kernels, default models, and grids for continuing bosonic, fermionic, anomalous, and other data. Our implementation is licensed under GPLv2 and extensively documented. …
We examine the recently proposed imaginary-time formulation for strongly correlated steady-state nonequilibrium for its range of validity and discuss significant improvements in the analytic continuation of the Matsubara voltage as well as the fermionic Matsubara frequency. The discretization error in the conventional Hirsch-Fye algorithm has been compensated in the Fourier transformation with reliable small frequency behavior of self-energy. Here we give detailed discussions for generalized spectral representation ansatz by including high order vertex corrections and its numerical analytic co…
We systematically generate the perturbative expansion for the two-particle spin susceptibility in the Feynman diagrammatic formalism and apply this expansion to a model system - the single-band Hubbard model on a square lattice. We make use of algorithmic Matsubara integration (AMI) [A. Taheridehkordi, S. H. Curnoe, and J. P. F. LeBlanc, Phys. Rev. B 99, 035120 (2019)] to analytically evaluate Matsubara frequency summations, allowing us to symbolically impose analytic continuation to the real frequency axis. We minimize our computational expense by applying graph invariant transformations [Ami…
A simple method for numerical analytic continuation is developed. It is designed to analytically continue the imaginary time (Matsubara frequency) quantum Monte Carlo simulation results to the real time (real frequency) domain. Such a method is based on the Padé approximation. We modify it to be a linear regression problem, and then use bootstrapping statistics to get the averaged result and estimate the error. Unlike maximum entropy method, no prior information is needed. Test-cases have shown that the spectrum is recovered for inputs with relative error as high as 1%.
The computation of transport coefficients, even in linear response, is a major challenge for theoretical methods that rely on analytic continuation of correlations functions obtained numerically in Matsubara space. While maximum entropy methods can be used for certain correlation functions, this is not possible in general, important examples being the Seebeck, Hall, Nernst and Reggi-Leduc coefficients. Indeed, positivity of the spectral weight on the positive real-frequency axis is not guaranteed in these cases. The spectral weight can even be complex in the presence of broken time-reversal sy…
We present a Keldysh-based derivation of a formula, previously obtained by Oguri using the Matsubara formalisum, for the linear conductance through a central, interacting region coupled to non-interacting fermionic leads. Our starting point is the well-known Meir-Wingreen formula for the current, whose derivative w.r.t.\ to the source-drain voltage yields the conductance. We perform this derivative analytically, by exploiting an exact flow equation from the functional renormalization group, which expresses the flow w.r.t.\ voltage of the self-energy in terms of the two-particle vertex. This yi…
Information about the pairing mechanism for superconductivity is contained in the spectral weight for the anomalous (Gorkov) Green function. In the most general case, this spectral weight can change sign on the positive real axis or even be complex in the presence of broken time-reversal symmetry. This renders impossible the direct analytic continuation with Maximum Entropy methods of numerical results obtained for the anomalous Green function either in Matsubara frequency or in imaginary time. Here we show that one can define auxiliary Green functions that allow one to extract the anomalous s…
We critique a Pade analytic continuation method whereby a rational polynomial function is fit to a set of input points by means of a single matrix inversion. This procedure is accomplished to an extremely high accuracy using a novel symbolic computation algorithm. As an example of this method in action we apply it to the problem of determining the spectral function of a one-particle thermal Green's function known only at a finite number of Matsubara frequencies with two example self energies drawn from the T-matrix theory of the Hubbard model. We present a systematic analysis of the effects of…
Two major challenges of numeric analytic continuation---restoring the spectral density, $s(ω)$, from the corresponding Matsubara correlator, $g(τ)$---are (i) producing the most smooth/featureless answer for $s(ω)$ without compromising the error bars on $g(τ)$ and (ii) quantifying possible deviations of the produced result from the actual answer. We introduce the method of consistent constraints that solves both problems.
The past years have seen a revived interest in the diagrammatic Monte Carlo (DiagMC) methods for interacting fermions on a lattice. A promising recent development allows one to now circumvent the analytical continuation of dynamic observables in DiagMC calculations within the Matsubara formalism. This is made possible by symbolic algebra algorithms, which can be used to analytically solve the internal Matsubara frequency summations of Feynman diagrams. In this paper, we take a different approach and show that it yields improved results. We present a closed-form analytical solution of imaginary…
We calculate the optical conductivity, $σ(ω)$, in the normal state fullerene superconductors by self-consistently including the impurity scatterings, the electron-phonon and electron-electron Coulomb interactions. The finite bandwidth of the fullerenes is explicitely considered, and the vertex corection is included $a$ $la$ Nambu in calculating the renormalized Green's function. $σ(ω)$ is obtained by calculating the current-current correlation function with the renormalized Green's function in the Matsubara frequency and then performing analytic continuation to the real frequency at finite tem…
The strong electron correlations caused by Coulomb interaction of impurity electrons are taken into account. The infinite series of diagrams containing irreducible Green's functions are summed. For symmetric Anderson model we establish the antisymmetry property of the impurity Green's function, formulate the exact Dyson type equation for it, find the approximate correlation function $Z_σ(iω$) and solve the integral equation which determines the full propagator of the impurity electrons. Analytical continuation of the obtained Matsubara Green's function determines the retarded one and gives the…
We introduce an improved 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 Padé approximants. The arbitrariness in choosing a suitable kernel in the conventional broadening approach is thereby removed and, furthermore, we find that the Padé method is able to resolve fine details in spectral functions with less artifacts on the scale of o…
The Iterated Perturbation Theory (IPT) equations of the Dynamical Mean Field Theory (DMFT) for the half-filled Hubbard model, are solved on nearly real frequencies at various values of the Hubbard parameters $U$, to investigate the nature of metal-insulator transition (MIT) at finite temperatures. This method avoids the instabilities associated with the infamous Padé analytic continuation and reveals fine structures across the MIT at finite temperatures, which {\em can not be captured} by conventional methods for solving DMFT equations on Matsubara frequencies. Our method suggests that at fini…
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 Gamma/2 can be used as flow parameter for the fRG. This choice preserves important aspects of the Fermi liquid behaviour 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 Mat…
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 Pade approximations, we study the equation of state, Kelvin thermopower, momentum distribution function, quasi…
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 e…
Building on previous developments, we show that the Diagrammatic Monte Carlo technique allows to compute finite temperature response functions directly on the real-frequency axis within any field-theoretical formulation of the interacting fermion problem. There are no limitations on the type and nature of the system's action or whether partial summation and self-consistent treatment of certain diagram classes are used. In particular, by eliminating the need for numerical analytic continuation from a Matsubara representation, our scheme allows to study spectral densities of arbitrary complexity…
adapol: Adaptive pole-fitting for quantum many-body physics
Center for Computational Quantum Physics, Flatiron Institute（Flatiron Institute 计算量子物理中心）；Center for Computational Mathematics, Flatiron Institute（Flatiron Institute 计算数学中心）；Department of Mathematics, University of California, Berkeley（加州大学伯克利分校数学系）；Department of Computing and Mathematical Sciences, California Institute of Technology（加州理工学院计算与数学科学系）；Applied Mathematics and Computational Research Division, Lawrence Berkeley National Laboratory（劳伦斯伯克利国家实验室应用数学与计算研究部）；School of Science and Technology, Örebro University（Örebro University 科学与技术学院）
We use the renormalization group method to study the normal state of quasi-one-dimensional superconductors nearby a spin-density-wave instability. On the basis of one-loop scattering amplitudes for the quasi-one-dimensional electron gas, the integration of the renormalization group equations for the two-loop single particle Matsubara self-energy leads to a nonFermi-liquid temperature downturn of the momentum-resolved quasi-particle weight over most part of the Fermi surface. The amplitude of the downturn correlates with the entire instability line for superconductivity, defining an extended qu…
We theoretically investigate the effect of various symmetries of the superconducting order parameter Delta(omega) on the normalized tunneling conductance of SIN junctions by directly solving the real-axis Eliashberg equations (EEs) for a half-filled infinite band, with the simplifying assumption mu*=0. We analyze six different symmetries of the order parameter: s, d, s+id, s+d, extended s and anisotropic s, by assuming that the spectral function alpha^{2}F(Omega) contains an isotropic part alpha^{2}F(Omega)_{is} and an anisotropic one, alpha^{2}F(Omega)_{an}, such that alpha^{2}F(Omega)_{an} =…
We study the issues of scaling and universality in spectral and transport properties of the infinite dimensional particle--hole symmetric (half-filled) Hubbard model within dynamical mean field theory. One of the simplest and extensively used impurity solvers, namely the iterated perturbation theory approach is reformulated to avoid problems such as analytic continuation of Matsubara frequency quantities or calculating multi-dimensional integrals, while taking full account of the very sharp structures in the Green's functions that arise close to the Mott transitions and in the Mott insulator r…
We calculate the dynamical spin-spin correlation functions of a Kondo dot coupled to two noninteracting leads held at different chemical potentials. To this end we generalize a recently developed real-time renormalization group method in frequency space (RTRG-FS) to allow the calculation of dynamical correlation functions of arbitrary dot operators in systems describing spin and/or orbital fluctuations. The resulting two-loop RG equations are analytically solved in the weak-coupling regime. This implies that the method can be applied provided either the voltage $V$ through the dot or the exter…
