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arXiv:1210.7867 · Physical Review E

Extracting spectral properties from Keldysh Green functions

Andreas Dirks, Martin Eckstein, Thomas Pruschke, Philipp Werner

Published Feb 21, 2013• 12 citations
arXivHTMLPDF

Abstract

We investigate the possibility to assist the numerically ill-posed calculation of spectral properties of interacting quantum systems in thermal equilibrium by extending the imaginary-time simulation to a finite Schwinger-Keldysh contour. The effect of this extension is tested within the standard maximum entropy approach to analytic continuation. We find that the inclusion of real-time data improves the resolution of structures at high energy, while the imaginary-time data are needed to correctly reproduce low-frequency features such as quasiparticle peaks. As a nonequilibrium application, we consider the calculation of time-dependent spectral functions from retarded Green function data on a finite time interval, and compare the maximum entropy approach to direct Fourier transformation and a method based on Padé approximants.

DOI
10.1103/physreve.87.023305

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We investigate the possibility to assist the numerically ill-posed calculation of spectral properties of interacting quantum systems in thermal equilibrium by extending the imaginary-time simulation to a finite Schwinger-Keldysh contour. The effect of this extension is tested within the standard maximum entropy approach to analytic continuation. We find that the inclusion of real-time data improves the resolution of structures at high energy, while the imaginary-time data are needed to correctly reproduce low-frequency features such as quasiparticle peaks. As a nonequilibrium application, we consider the calculation of time-dependent spectral functions from retarded Green function data on a finite time interval, and compare the maximum entropy approach to direct Fourier transformation and a method based on Padé approximants.
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In this paper, we propose an analytic continuation method to extract real-frequency spectral functions from imaginary-frequency Green's functions of quantum many-body systems. This method is based on the pole representation of Matsubara Green's function and a stochastic sampling procedure is utilized to optimize the amplitudes and locations of poles. In order to capture narrow peaks and sharp band edges in the spectral functions, a constrained sampling algorithm and a self-adaptive sampling algorithm are developed. To demonstrate the usefulness and performance of this method, we at first apply it to study the spectral functions of representative fermionic and bosonic correlators. Then we employ this method to tackle the analytic continuation problems of matrix-valued Green's functions. The synthetic Green's functions, as well as realistic correlation functions from finite-temperature quantum many-body calculations, are used as input. The benchmark results demonstrate that this method is capable of reproducing most of the key characteristics in the spectral functions. The sharp, smooth, and multipeak features in both low- and high-frequency regions of spectral functions could be accurately resolved, which overcomes one of the main limitations of the traditional maximum entropy method. More importantly, it exhibits excellent robustness with respect to noisy and incomplete input data. The causality of spectral function is always satisfied even in the presence of sizable noises. As a by-product, this method could derive a fitting formula for the Matsubara data, which provides a compact approximation to the many-body Green's functions. Hence, we expect that this method could become a pivotal workhorse for numerically analytic continuation and be broadly useful in many applications.
Within the imaginary-time theory for nonequilibrium in quantum dot systems the calculation of dynamical quantities like Green's functions is possible via a suitable quantum Monte Carlo algorithm. The challenging task is to analytically continue the imaginary-time data for both complex voltage and complex frequency onto the real variables. To this end a function-theoretical description of dynamical observables is introduced and discussed within the framework of the mathematical theory of several complex variables. We construct a feasible maximum-entropy algorithm for the analytical continuation by imposing a continuity assumption on the analytic structure and provide results for spectral functions in stationary nonequilibrium and current-voltage characteristics for different values of the dot charging energy.
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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.
We present two methods for computing two-time correlation functions or Green's functions from real-time bold-line continuous-time quantum Monte Carlo. One method is a formally exact generalized auxiliary lead formalism by which spectral properties may be obtained from single-time observables. The other involves the evaluation of diagrams contributing to two-time observables directly on the Keldysh contour. Additionally, we provide a detailed description of the bold-line Monte Carlo method. Our methods are general and numerically exact, and able to reliably resolve high-energy features such as band edges. We compare the spectral functions obtained from real-time methods to analytically continued spectral functions obtained from imaginary-time Monte Carlo, thus probing the limits of analytic continuation.