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arXiv:cond-mat/9706097 · Physical review. B, Condensed matter

Renormalization-group approach to nonequilibrium Green functionsin correlated impurity systems

Theo A. Costi

Published Feb 1, 1997• 61 citations
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Abstract

We present a technique for calculating nonequilibrium Green functions for impurity systems with local interactions. We use an analogy to the calculation of response functions in the x-ray problem. The initial-state and the final-state problems, which correspond to the situations before and after the disturbance (an electric or magnetic field, for example) is suddenly switched on, are solved with the aid of Wilson's momentum shell renormalization group. The method is illustrated by calculating the nonequilibrium dynamics of the Ohmic two--state problem.

DOI
10.1103/physrevb.55.3003

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We present a technique for calculating nonequilibrium Green functions for impurity systems with local interactions. We use an analogy to the calculation of response functions in the x-ray problem. The initial-state and the final-state problems, which correspond to the situations before and after the disturbance (an electric or magnetic field, for example) is suddenly switched on, are solved with the aid of Wilson's momentum shell renormalization group. The method is illustrated by calculating the nonequilibrium dynamics of the Ohmic two--state problem.
We present a technique for the calculation of dynamical correlation functions of quantum impurity systems in equilibrium with Wilson's numerical renormalization group. Our formulation is based on a complete basis set of the Wilson chain. In contrast to all previous methods, it does not suffer from overcounting of excitations. By construction, it always fulfills sum rules for spectral functions. Furthermore, it accurately reproduces local thermodynamic expectation values, such as occupancy and magnetization, obtained directly from the numerical renormalization group calculations.
We present a method for the calculation of dynamical correlation functions of quantum impurity systems out of equilibrium using Wilson’s numerical renormalization group (NRG). Our formulation is based on a complete basis set of the Wilson chain and embeds the recently derived algorithm for equilibrium spectral functions. Our method fulfils the spectral weight conserving sum-rule exactly by construction. A local Coulomb repulsion U >0 is switched on at t = 0, and the asymptotic steady-state spectral functions are obtained for various values of U as well as magnetic field strength H and temperature T . These benchmark tests show excellent agreement between the time-evolved and the directly calculated equilibrium NRG spectra for finite U . This method could be used for calculating steady-state non-equilibrium spectral functions at finite bias through interacting nanodevices.
An exact formalism for calculating the retarded and advanced Green's functions of strongly correlated lattice models in a uniform electric field is derived within dynamical mean-field theory. To illustrate the method, we solve for the nonequilibrium density of states of the Hubbard model in both the metallic and Mott-insulating phases at half-filling (with an arbitrary strength electric field) by employing the approximate numerical renormalization group as the impurity solver. This general approach can be applied to any strongly correlated lattice model in the limit of large dimensions.
In this paper we introduce a new approach for calculating dynamical properties within the numerical renormalization group. It is demonstrated that the method previously used fails for the Anderson impurity in a magnetic field due to the absence of energy scale separation. The problem is solved by evaluating the Green function with respect to the reduced density matrix of the full system, leading to accurate spectra in agreement with the static magnetization. The new procedure provides a unifying framework for calculating dynamics at any temperature and represents the correct extension of Wilson's original thermodynamic calculation.
We introduce a method to obtain the specific heat of quantum impurity models via a direct calculation of the impurity internal energy requiring only the evaluation of local quantities within a single numerical renormalization group (NRG) calculation for the total system. For the Anderson impurity model we show that the impurity internal energy can be expressed as a sum of purely local static correlation functions and a term that involves also the impurity Green function. The temperature dependence of the latter can be neglected in many cases, thereby allowing the impurity specific heat Cimp{C}_{\mathrm{imp}}Cimp​ to be calculated accurately from local static correlation functions; specifically via ${C}_{\mathrm{imp}}=\frac{\ensuremath{\partial}{E}_{\mathrm{ionic}}}{\ensuremath{\partial}T}+\frac{1}{2}\frac{\ensuremath{\partial}{E}_{\mathrm{hyb}}}{\ensuremath{\partial}T}$, where Eionic{E}_{\mathrm{ionic}}Eionic​ and Ehyb{E}_{\mathrm{hyb}}Ehyb​ are the energies of the (embedded) impurity and the hybridization energy, respectively. The term involving the Green function can also be evaluated in cases where its temperature dependence is non-negligible, adding an extra term to Cimp{C}_{\mathrm{imp}}Cimp​. For the nondegenerate Anderson impurity model, we show by comparison with exact Bethe ansatz calculations that the results recover accurately both the Kondo induced peak in the specific heat at low temperatures as well as the high-temperature peak due to the resonant level. The approach applies to multiorbital and multichannel Anderson impurity models with arbitrary local Coulomb interactions. An application to the Ohmic two-state system and the anisotropic Kondo model is also given, with comparisons to Bethe ansatz calculations. The approach could also be of interest within other impurity solvers, for example, within quantum Monte Carlo techniques.
We present a new method for calculating directly the one-particle self-energy of an impurity Anderson model with Wilson's numerical renormalization group method by writing this quantity as the ratio of two correlation functions. This way of calculating turns out to be considerably more reliable and accurate than that via the impurity Green's function alone. We give results for the self-energy for the case of a constant coupling between the impurity and the conduction band and the effective arising in the dynamical mean-field theory of the Hubbard model. The implications of the problem of the metal-insulator transition in the Hubbard model are also discussed.