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arXiv:0908.1345

Nonperturbative Green's function technique for nonequilibrium steady state

Jongbae Hong

Published Aug 10, 2009• 0 citations
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Abstract

Nonperturbative dynamic theory has a particular advantage in studying the transport in a quantum impurity system in a steady state. Here, we develop a new approach for obtaining the retarded Green's function expressed in resolvent form. We use the Heisenberg picture to facilitate dynamic theory and propose a new systematic method of collecting the basis vectors spanning the Liouville space, which is the most crucial step in obtaining the resolvent Green's function. We obtain all the linearly independent basis vectors for studying the single-impurity Anderson models with one and two reservoirs. The latter is an appropriate model for studying the Kondo phenomenon in a steady state when a bias is applied. This is one of long standing subjects in theoretical condensed matter physics.

DOI
10.48550/arxiv.0908.1345

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Nonperturbative dynamic theory has a particular advantage in studying the transport in a quantum impurity system in a steady state. Here, we develop a new approach for obtaining the retarded Green's function expressed in resolvent form. We use the Heisenberg picture to facilitate dynamic theory and propose a new systematic method of collecting the basis vectors spanning the Liouville space, which is the most crucial step in obtaining the resolvent Green's function. We obtain all the linearly independent basis vectors for studying the single-impurity Anderson models with one and two reservoirs. The latter is an appropriate model for studying the Kondo phenomenon in a steady state when a bias is applied. This is one of long standing subjects in theoretical condensed matter physics.
We develop a nonperturbative dynamical theory (NDT) to calculate the retarded Green's function under nonequilibrium conditions. The NDT is particularly useful for treating nonequilibrium transport problems in systems with strong correlation. We apply our NDT to the well-known single-impurity Anderson model at equilibrium to determine its feasibility. We then apply it to a nonequilibrium transport problem in a system with Kondo coupling. An Anderson model with two metallic reservoirs is studied to understand the phenomenon of Kondo-peak splitting in a single-electron transistor of mesoscopic size. We calculate the nonequilibrium retarded Green's function by using the NDT and analyze it in the atomic limit, where the novel coherent phenomenon manifested only under nonequilibrium conditions can be described in an analytical manner. We finally construct a self-consistent loop to calculate the retarded Green's function and present the results for spectral density and differential conductance obtained by the self-consistent method. Our results explain all the features of Kondo-peak splitting observed in experiments. One remarkable conclusion is that Kondo-peak splitting is not the splitting of a conventional Kondo peak, but the splitting of a novel coherent peak created under nonequilibrium steady-state conditions.
We present a numerical method for the study of correlated quantum impurity problems out of equilibrium, which is particularly suited to address steady-state properties within dynamical mean field theory. The approach, recently introduced by Arrigoni et al. [Phys. Rev. Lett. 110, 086403 (2013)], is based upon a mapping of the original impurity problem onto an auxiliary open quantum system, consisting of the interacting impurity coupled to bath sites as well as to a Markovian environment. The dynamics of the auxiliary system is governed by a Lindblad master equation whose parameters are used to optimize the mapping. The accuracy of the results can be readily estimated and systematically improved by increasing the number of auxiliary bath sites, or by introducing a linear correction. Here, we focus on a detailed discussion of the proposed approach including technical remarks. To solve for the Green's functions of the auxiliary impurity problem, a non-Hermitian Lanczos diagonalization is applied. As a benchmark, results for the steady-state current-voltage characteristics of the single-impurity Anderson model are presented. Furthermore, the bias dependence of the single-particle spectral function and the splitting of the Kondo resonance are discussed. In its present form, the method is fast, efficient, and features a controlled accuracy.
Within the recently introduced auxiliary master equation approach it is possible to address steady state properties of strongly correlated impurity models, small molecules or clusters efficiently and with high accuracy. It is particularly suited for dynamical mean field theory in the nonequilibrium as well as in the equilibrium case. The method is based on the solution of an auxiliary open quantum system, which can be made quickly equivalent to the original impurity problem. In its first implementation a Krylov space method was employed. Here, we aim at extending the capabilities of the approach by adopting matrix product states for the solution of the corresponding auxiliary quantum master equation. This allows for a drastic increase in accuracy and permits us to access the Kondo regime for large values of the interaction. In particular, we investigate the nonequilibrium steady state of a single impurity Anderson model and focus on the spectral properties for temperatures T below the Kondo temperature T_K and for small bias voltages phi. For the two cases considered, with T=T_K/4 and T=T_K/10 we find a clear splitting of the Kondo resonance into a two-peak structure for phi close above T_K. In the equilibrium case (phi=0) and for T=T_K/4, the obtained spectral function essentially coincides with the one from numerical renormalization group.
By mapping steady-state nonequilibrium to an effective equilibrium, we formulate nonequilibrium problems within an equilibrium picture. The Hamiltonian in the open system is rewritten in terms of scattering states with appropriate boundary condition. We first study the analytic properties of many-body scattering states, impose the boundary-condition operator in a statistical operator and prove that this mapping is equivalent to the linear-response theory in the low-bias limit. In an example of infinite-UUU Anderson impurity model, we approximately solve the scattering state creation operators, based on which we derive the bias operator $\stackrel{\ifmmode \hat{}\else \^{}\fi{}}{Y}$ to construct the nonequilibrium ensemble in the form of the Boltzmann factor ${e}^{\ensuremath{-}\ensuremath{\beta}(\stackrel{\ifmmode \hat{}\else \^{}\fi{}}{H}\ensuremath{-}\stackrel{\ifmmode \hat{}\else \^{}\fi{}}{Y})}$. The resulting effective Hamiltonian is solved by noncrossing approximation. We obtain the $I\text{\ensuremath{-}}V$ features of Kondo anomaly conductance at zero bias, inelastic transport via the charge excitation on the quantum dot, and significant inelastic current background over a wide range of bias.