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arXiv:0911.5502 · Physical Review B

Nonequilibrium functional renormalization group with frequency-dependent vertex function: A study of the single-impurity Anderson model

Severin G. Jakobs, Mikhail Pletyukhov, Herbert Schoeller

Published May 12, 2010• 119 citations
arXivHTMLPDF

Abstract

We investigate nonequilibrium properties of the single-impurity Anderson model by means of the functional renormalization group (fRG) within Keldysh formalism. We present how the level broadening $\ensuremath{\Gamma}/2$ can be used as flow parameter for the fRG. This choice preserves important aspects of the Fermi-liquid behavior that the model exhibits in case of particle-hole symmetry. An approximation scheme for the Keldysh fRG is developed which accounts for the frequency dependence of the two-particle vertex in a way similar but not equivalent to a recently published approximation to the equilibrium Matsubara fRG. Our method turns out to be a flexible tool for the study of weak to intermediate on-site interactions $U\ensuremath{\lesssim}3\ensuremath{\Gamma}$. In equilibrium we find excellent agreement with numerical RG results for the linear conductance at finite gate voltage, magnetic field, and temperature. In nonequilibrium, our results for the current agree well with time-dependent density-matrix RG. For the nonlinear conductance as function of the bias voltage, we propose reliable results at finite magnetic field and finite temperature. Furthermore, we demonstrate the exponentially small scale of the Kondo temperature to appear in the second-order derivative of the self-energy. We show that the approximation is, however, not able to reproduce the scaling of the effective mass at large interactions.

DOI
10.1103/physrevb.81.195109

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We investigate nonequilibrium properties of the single-impurity Anderson model by means of the functional renormalization group (fRG) within Keldysh formalism. We present how the level broadening \ensuremathΓ/2\ensuremath{\Gamma}/2\ensuremathΓ/2 can be used as flow parameter for the fRG. This choice preserves important aspects of the Fermi-liquid behavior that the model exhibits in case of particle-hole symmetry. An approximation scheme for the Keldysh fRG is developed which accounts for the frequency dependence of the two-particle vertex in a way similar but not equivalent to a recently published approximation to the equilibrium Matsubara fRG. Our method turns out to be a flexible tool for the study of weak to intermediate on-site interactions U\ensuremath≲3\ensuremathΓU\ensuremath{\lesssim}3\ensuremath{\Gamma}U\ensuremath≲3\ensuremathΓ. In equilibrium we find excellent agreement with numerical RG results for the linear conductance at finite gate voltage, magnetic field, and temperature. In nonequilibrium, our results for the current agree well with time-dependent density-matrix RG. For the nonlinear conductance as function of the bias voltage, we propose reliable results at finite magnetic field and finite temperature. Furthermore, we demonstrate the exponentially small scale of the Kondo temperature to appear in the second-order derivative of the self-energy. We show that the approximation is, however, not able to reproduce the scaling of the effective mass at large interactions.
The progress in micro-fabrication technologies makes it possible to address individual, tailored, mesoscopic structures with sizes on a nanometer to micrometer scale. The transport properties of such quasi zero- or one-dimensional systems are considerably influenced by the electron-electron interaction. In theoretical studies this often becomes apparent in the emergence of divergences in a perturbative treatment of the interaction. A successful approach may then be given by renormalization group (RG) methods which are based on the idea of treating energy scales successively from high to low. In the functional RG (fRG) an exact infinite hierarchy of flow equations for multi-particle Green or vertex functions is derived, that allows for systematic approximations on different levels. In numerous studies the fRG has been found to be a powerful tool for the investigation of low dimensional Fermi systems. Usually it is formulated within Matsubara formalism which applies to a system in thermal equilibrium. A central topic of this thesis is the implementation of the fRG within Keldysh formalism, providing the possibility to treat equilibrium and non-equilibrium situations on equal footing. The resulting Keldysh fRG is used in this thesis to explore the transport properties of quantum wires with several barriers and of the single impurity Anderson model. The thesis starts with an introduction to Keldysh formalism and to related concepts. Then the structure of the Green and vertex functions of Keldysh formalism is investigated. This includes studying the consequences of causality, characterizing thermal equilibrium, and formulating corresponding relations for the multi-particle functions. After that, the implementation of the fRG within Keldysh formalism is presented in detail. The flow equations for the vertex functions are derived via their diagrammatic expansion. Two especially useful flow parameters are determined: one of them cuts off the imaginary frequencies that appear as poles of the Fermi functions of the reservoirs. The second flow parameter is an artificially enhanced reservoir hybridization; on one hand it has the advantage to preserve the fluctuation dissipation theorem in equilibrium even in frequency dependent approximations; on the other hand, its use can be more cumbersome. One of the models studied in this thesis is a tight-binding chain with nearest-neighbour interaction. At weak and intermediate interactions it belongs to the class of Luttinger liquids (LLs) whose low energy properties are characterized by power laws. The transport properties of LLs have been studied experimentally for example on carbon nanotubes. However, the presence of transport barriers at the contacts make the interpretation of the experimental data difficult. A theoretical treatment with the fRG permits a rather large flexibility to model the barrier configuration. In this thesis the fRG is first used in its equilibrium Matsubara implementation in order to analyse the temperature dependence of the linear conductance in the presence of two, three or four barriers. It is shown that temperature induces an averaging over quantum phases of propagation, leading to combinations of the power law exponents of the individual barriers. An experimental set-up that allows to verify this behaviour is proposed. In a second step the Keldysh version of the fRG is applied to the problem of transport through a quantum wire at finite bias voltage. For a wire with two high contact barriers it is found that the non-equilibrium particle distribution in the wire is responsible for the appearance of a two-fold power law in the density of states. An additional weakly attached probe lead can be used to make the two different power laws visible in the conductance. The second model which is analysed is the one of the single Anderson impurity, often considered as a paradigm for the investigation of strong local electron correlations. The latter become noticeable in the appearance of the Kondo scale, an energy exponentially small in the interaction strength, that characterizes the low energy physics of the model in the regime of spin fluctuations. On the basis of this model an advanced frequency dependent approximation for the Keldysh fRG is developed in this thesis. Such an approximation can account for subleading effects of the interaction, namely the fact that two-particle interactions can generate decay rates for single-particle states. The derivation of a consistent approximation scheme is presented, that turns out to yield a good description of the model at moderate interaction strength.
We study transport properties of quantum impurity systems using the functional renormalization group. The latter is an RG-based diagrammatic tool to treat Coulomb interactions in a fast and flexible way. Prior applications, which employed a simple first-order (Hartree-Fock-like) scheme to truncate the FRG flow equations within the Matsubara formalism, succeeded in accurately describing linear transport of various quantum dot geometries at zero temperature T=0. In a nutshell, advance in this Thesis is three-fold. First, we introduce a frequency-dependent second-order approximation in order to eventually compute finite-energy properties such as the conductance at T>0 (mainly focusing on the single impurity Anderson model). Second, a generalisation of the Hartree-Fock-like approach to Keldysh space allows for addressing the non-equilibrium steady-state dynamics of the interacting resonant level model. Third, we investigate the physics of a quantum dot Josephson junction as well as the charging of a single narrow level using the first-order scheme.
An essential role for the description of correlated quantum many-particle systems is played by impurity problems. These consist of a small number of localized orbitals, where the electrons are subject to a Coulomb-interaction, coupled to noninteracting bath degrees of freedom. Impurity models are used for the description of magnetic impurities in metals, of quantum points in nanostructures, and in the context of the dynamical mean field theory (DMFT). For their solution a large number of numerical methods exists. We mention here quantum Monte Carlo methods, the numerical renormalization group, or the exact diagonalization method. In this thesis we introduce a new approach to impurity problems, which is based on the functional renormalization group (fRG). In contrast to the methods mentioned above this approach is approximative, but it can be applied with comparatively lower numerical effort. The aim of this thesis is to examine the advantages and limits of this method. An important role in this connection is played by the single impurity Anderson model (SIAM), which is already understood very well with other methods and is seen as a prototype for models with strong local correlations. The spin fluctuations of this model are governed by the so-called Kondo energy scale and a central question of this thesis is whether this scale can be reproduced with our approach. We begin with a short introduction to the Green's function formalism for correlated quantum many particle systems. Then the fRG flow equations for the one-particle irreducible vertex functions are deduced, and several approximation schemes are discussed. In chapter 4 we introduce the fRG scheme used in this thesis. At first the SIAM is mapped to a semi-infinite chain, in which the interacting orbital is given by the first site of this chain. The system is then subdivided into two parts. The first part, which is called 'core', consists of the interacting orbital and the first L bath sites. The remaining bath sites form the second part. At the beginning both parts are decoupled from each other such that the core can be solved exactly. Starting with this exact solution the coupling between the core and the remaining bath sites is switched on slowly in a renormalization group flow. This way it is possible to calculate the one-particle and two-particle correlation functions on the correlated site. We call this flow scheme 'hybridization flow'. The flow equations are formulated in an effective theory on the first bath site outside the core, which turns out to be advantageous compared to other implementations of the hybridization flow. In chapter 5 this hybridization flow method is applied to the SIAM with semi-elliptic bath density of states. We discuss the differences which arise for different core-sizes (L = 0,1,2,3) and for different truncations of the fRG flow equations. In the cases L=0 and L=2 the local Fermi liquid properties of the SIAM and the associated Kondo scale can not be reproduced in both approximation schemes. For the core sizes L=1 and L=3 the ground state of the core is already a spin singlet state in the beginning of the flow and the Fermi liquid properties are reproduced. The Kondo energy scale, which determines the width of the central quasi-particle peak and the size of the local spin-susceptibility, is however not accurately resolved. This is partly due to the finite temperature used in our implementation such that for larger interaction strength the temperature is above the Kondo energy scale. The application of the hybridization flow method to quantum impurity problems in the context of the DMFT is discussed in chapter 6. In this approach lattice models with a local interaction, like the Hubbard model, are mapped to an effective impurity problem for a single lattice site embedded in a dynamical mean field representing the influence of the other electrons. This scheme is exact in infinitely many dimensions and a nonperturbative approximation method for finite-dimensional systems. In particular the Mott metal-insulator transition in the Hubbard model is successfully described by this method. One class of quantities, which is easily accessible from the hybridization flow scheme, is given by the local two-particle correlation functions. These play an essential role in non-local extensions of the DMFT. Therefore we mainly focus on these quantities. At first we apply our flow scheme to the Hubbard model on the Bethe lattice in infinite dimensions and calculate the local one-particle irreducible vertex functions in the insulating and the metallic phase in good agreement with previous calculations, which use the exact diagonalization method as impurity solver. After this we extend our flow scheme to a cluster DMFT method, which includes short-range antiferromagnetic correlations and calculate again the local and non-local vertex functions for the two-dimensional Hubbard model. We compare these to the results of the single-site DMFT.
A major challenge in the field of correlated electrons is the computation of dynamical correlation functions. For comparisons with experiment, one is interested in their real-frequency dependence. This is difficult to compute because imaginary-frequency data from the Matsubara formalism require analytic continuation, a numerically ill-posed problem. Here, we apply quantum field theory to the single-impurity Anderson model using the Keldysh instead of the Matsubara formalism with direct access to the self-energy and dynamical susceptibilities on the real-frequency axis. We present results from the functional renormalization group (fRG) at the one-loop level and from solving the self-consistent parquet equations in the parquet approximation. In contrast with previous Keldysh fRG works, we employ a parametrization of the four-point vertex which captures its full dependence on three real-frequency arguments. We compare our results to benchmark data obtained with the numerical renormalization group and to second-order perturbation theory. We find that capturing the full frequency dependence of the four-point vertex significantly improves the fRG results compared with previous implementations, and that solving the parquet equations yields the best agreement with the numerical renormalization group benchmark data but is only feasible up to moderate interaction strengths. Our methodical advances pave the way for treating more complicated models in the future.
The Anderson Impurity Model is a generic model to describe systems in which one or more energy levels are coupled to an electronic host. On the energy levels the electrons are subject to a Coulomb interaction. Possible applications of this model are magnetic atoms in a metal or quantum dot systems. Already for one impurity it displays very interesting physics including the well known Kondo effect. For two and more impurities the properties of the system in the local moment regime are determined by an interplay of the Kondo effect and the coupling between the impurity spins. Due to the interplay of multiple energy scales, this model poses a serious task for any computational tool. For a single impurity the model can be very efficiently treated using Wilson"s numerical renormalization group (NRG). Since the numerical effort of NRG calculations rises exponentially with the number of impurities, generically it cannot be applied to systems with more than two impurities. The functional renormalization group (fRG) has been very successfully applied to quantum impurity problems in the past. In this work it will be used to calculate the single-particle dynamics for Anderson-like quantum impurity systems in equilibrium. A comparison to NRG in the case of a single impurity will serve as a benchmark before systems with two impurities and quantum dot systems with two and three dots will be studied. The interplay between the Kondo effect and magnetic and orbital ordering will be investigated in these systems. Although the truncation in the presented fRG scheme is motivated by second order perturbation theory, it will be shown that fRG works also in those cases where perturbation theory fails. Generally it will turn out that fRG is capable of treating a broad variety of Anderson impurity systems within the same framework, including asymmetric impurity levels and interaction between multiple impurities.
We study the renormalization group flow of the Luttinger-Ward functional and of its two-particle-irreducible vertex functions, given a cutoff in the two-particle interaction. We derive a conserving approximation to the flow and relate it to the fluctuation exchange approximation as well as to nonconserving approximations introduced in an earlier publication [J. F. Rentrop, S. G. Jakobs, and V. Meden, J. Phys. A: Math. Theor. 48, 145002 (2015)]. We apply the different approximate flow equations to the single-impurity Anderson model in thermal equilibrium at vanishing temperature. Numerical results for the effective mass, the spin susceptibility, the charge susceptibility, and the linear conductance reflect the similarity of the methods to the fluctuation exchange approximation. We find the majority of the approximations to deviate stronger from the exact results than one-particle-irreducible functional renormalization group schemes. However, we identify a simple static two-particle-irreducible flow scheme which performs remarkably well and produces an exponential Kondo-like scale in the renormalized level position.