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arXiv:cond-mat/0303168 · Physical Review B

Assisted hopping in the Anderson impurity model: A flow equation study

Tobias Stauber, F. Guinea

Published Jan 6, 2004• 15 citations
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Abstract

We investigate the effect of assisted hopping in the Anderson impurity model. We use the flow equation method, which, by means of unitary transformations, generates a sequence of Hamiltonians in order to eliminate the assisted hopping terms. This approach yields a renormalized on-site energy ${\ensuremath{\epsilon}}_{d}^{*},$ a renormalized correlation energy ${U}^{*},$ and other terms, which include pair hopping. For some parameter values, the initial Hamiltonian flows towards an attractive Anderson model. We argue that this result implies a tendency towards local pairing fluctuations.

DOI
10.1103/physrevb.69.035301

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We investigate the effect of assisted hopping in the Anderson impurity model. We use the flow equation method, which, by means of unitary transformations, generates a sequence of Hamiltonians in order to eliminate the assisted hopping terms. This approach yields a renormalized on-site energy \ensuremathϵd∗,{\ensuremath{\epsilon}}_{d}^{*},\ensuremathϵd∗​, a renormalized correlation energy U∗,{U}^{*},U∗, and other terms, which include pair hopping. For some parameter values, the initial Hamiltonian flows towards an attractive Anderson model. We argue that this result implies a tendency towards local pairing fluctuations.
The low temperature behavior of a Fermi liquid can be described in terms of quasiparticle excitations that are in 1-1 correspondence with those of the noninteracting system. Because of adiabatic continuity, the Landau parameters, which describe the interactions between the quasiparticles, must evolve continuously as the interactions are turned on and be described by a set of flow equations. For strongly correlated electron systems it is not possible to follow this flow in perturbation theory when the interactions become strong. We explore the idea here of overcoming this problem by renormalizing the quasiparticles in this flow using a renormalized perturbation theory. This approach is tested in the case of a single impurity Anderson model. Analytic flow equations are derived which give excellent results for the Landau parameters in the strong correlation regime.
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.
The tight-binding diagonally disordered Anderson model with on-site Coulomb interaction is solved in the mean-field hopping approach. Phase diagrams of the metal-insulator transition are obtained from the free energy for the half-filled band and the binary-alloy distribution. For attractive interaction (U<0), the Coulomb term gives additional localizing effect and for some values of the microscopic parameters the temperature induced two transitions (insulator to metal to insulator). For U>0 two different types of behavior are distinguished. For small disorder (W\ensuremath{\le}U/2), the metallic phase can be induced by disorder, while for large W, the disorder always destroys the phase of extended states.
Using a continuous unitary transformation recently proposed by Wegner \cite{Wegner} together with an approximation that neglects irrelevant contributions, we obtain flow equations for Hamiltonians. These flow equations yield a diagonal or almost diagonal Hamiltonian. As an example we investigate the Anderson Hamiltonian for dilute magnetic alloys. We study the different fixed points of the flow equations and the corresponding relevant, marginal or irrelevant contributions. Our results are consistent with results obtained by a numerical renormalization group method, but our approach is considerably simpler.
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.