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arXiv:1205.5576 · The Journal of Chemical Physics

Analytical continuation approaches to electronic transport: The resonant level model

Eli Y. Wilner, Tal J. Levy, Eran Rabani

Published Dec 5, 2012• 4 citations
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Abstract

The analytical continuation average spectrum method (ASM) and maximum entropy (MaxEnt) method are applied to the dynamic response of a noninteracting resonant level model within the framework of the Kubo formula for electric conductivity. The frequency dependent conductivity is inferred from the imaginary time current-current correlation function for a wide range of temperatures, gate voltages, and spectral densities representing the leads, and compared with exact results. We find that the MaxEnt provides more accurate results compared to the ASM over the full spectral range.

DOI
10.1063/1.4768674

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The analytical continuation average spectrum method (ASM) and maximum entropy (MaxEnt) method are applied to the dynamic response of a noninteracting resonant level model within the framework of the Kubo formula for electric conductivity. The frequency dependent conductivity is inferred from the imaginary time current-current correlation function for a wide range of temperatures, gate voltages, and spectral densities representing the leads, and compared with exact results. We find that the MaxEnt provides more accurate results compared to the ASM over the full spectral range.
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An outstanding problem in the simulation of condensed matter phenomena is how to obtain dynamical information. We consider the numerical analytic continuation of imaginary time Quantum Monte Carlo data to obtain real frequency spectral functions. We suggest an image reconstruction approach which has been widely applied to data analysis in experimental research, the Maximum Entropy Method (MaxEnt). We report encouraging preliminary results for the Fano-Anderson model of an impurity state in a continuum. The incorporation of additional prior information, such as sum rules and asymptotic behavior, can be expected to significantly improve results. We also compare MaxEnt to alternative methods. 17 refs., 4 figs.
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The computation of transport coefficients, even in linear response, is a major challenge for theoretical methods that rely on analytic continuation of correlation 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 symmetry. Various workarounds, such as the neglect of vertex corrections or the study of the infinite frequency or Kelvin limits, have been proposed. Here, we show that one can define auxiliary response functions that allow one to extract the desired real-frequency susceptibilities from maximum entropy methods in the most general multiorbital cases with no particular symmetry. As a benchmark case, we study the longitudinal thermoelectric response and corresponding Onsager coefficient in the single-band two-dimensional Hubbard model treated with dynamical mean-field theory and continuous-time quantum Monte Carlo. We thereby extend the maximum entropy analytic continuation with auxiliary functions (MaxEntAux method), developed for the study of the superconducting pairing dynamics of correlated materials, to transport coefficients.
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.