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arXiv:1205.1816 · Physical Review B

Imaginary-time quantum many-body theory out of equilibrium: Formal equivalence to Keldysh real-time theory and calculation of static properties

Jong E. Han, Andreas Dirks, Thomas Pruschke

Published Oct 17, 2012• 16 citations
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Abstract

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 nonequilibrium for a quantum dot subject to a finite bias voltage and external magnetic field. Limitations of the Matsubara voltage approach are also pointed out.

DOI
10.1103/physrevb.86.155130

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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 nonequilibrium for a quantum dot subject to a finite bias voltage and external magnetic field. Limitations of the Matsubara voltage approach are also pointed out.
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 continuation procedures. The differential conductance calculations agree accurately with available data from other nonequilibrium transport theories. It is verified that, at finite source-drain voltage, the Kondo resonance is destroyed at bias comparable to the Kondo temperature. Calculated scaling coefficients of differential conductance for zero-bias anomaly fall within the range of experimental estimates.
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.
An artificial quantum dot which is attached to two leads exhibits a non-equilibrium Kondo effect due to the presence of a finite source-drain voltage. The construction of a theory which provides numerically computable expectation values of physical observables for this non-perturbative quantum effect within an appropriate non-equilibrium quantum statistical ensemble is an unsolved problem. The present thesis investigates an imaginary-time approach by Han and Heary [1] by means of its formal structure and computational feasibility. The theory maps the non-equilibrium system to an infinite set of auxiliary effective-equilibrium systems which can be examined with conventional techniques. An analytic continuation is necessary to reobtain non-equilibrium expectation values from effective-equilibrium ones. It gives rise to an inverse problem. We show that continuous-time quantum Monte-Carlo (CT-QMC) methods provide a numerically controlled solution of the set of auxiliary systems, in particular for parameter values which are deep inside the non-equilibrium Kondo regime. For static local observables on the quantum dot we provide reasonable numerical estimates with clear signatures of non-equilibrium Kondo physics, using a standard MaxEnt approach to the inverse problem of analytic continuation. In order to compute local dynamical observables and transport characteristics, a theoretical framework based on the function theory of several complex variables is developed. It defines the inverse problem for the MaxEnt procedure. Resulting predictions for spectral functions and I-V characteristics in the weak- and intermediate-coupling regime are in good agreement with other methods. [1] J. E. Han, R. J. Heary, Phys. Rev. Lett. 99, 236808 (2007)
The theoretical description of strongly correlated quantum systems out of equilibrium presents several challenges and a number of open questions persist. In this paper we focus on nonlinear electronic transport through an interacting quantum dot maintained at finite bias using a concept introduced by Hershfield [Phys. Rev. Lett. 70, 2134 (1993)] whereby one can express such nonequilibrium quantum impurity models in terms of the system's Lippmann-Schwinger operators. These scattering operators allow one to reformulate the nonequilibrium problem as an effective equilibrium problem associated with a modified Hamiltonian. In this paper we provide a pedagogical analysis of the core concepts of the effective equilibrium theory. First, we demonstrate the equivalence between observables computed using the Schwinger-Keldysh framework and the effective equilibrium approach, and relate the Green's functions in the two theoretical frameworks. Second, we expound some applications of this method in the context of interacting quantum impurity models. We introduce a novel framework to treat effects of interactions perturbatively while capturing the entire dependence on the bias voltage. For the sake of concreteness, we employ the Anderson model as a prototype for this scheme. Working at the particle-hole symmetric point, we investigate the fate of the Abrikosov-Suhl resonance as a function of bias voltage and magnetic field.