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Physical review. B, Condensed matter

Self-consistent Green functions for the Anderson impurity model

J. A. White

Published Jan 15, 1992• 40 citations
Publisher

Abstract

We present self-consistent Green-function calculations for the properties of the symmetric Anderson impurity model at zero temperature. A stable method for calculating the spectral density directly on the real frequency axis in the spin-fluctuation limit is described. Results using an approximation to the self-energy, previously termed the fluctuation-exchange approximation, which includes the effects of spin and density fluctuations (within the random-phase approximation) and multiple electron-electron scattering are compared with second-order perturbation-theory calculations. The static spin and charge susceptibilities, calculated in a manner consistent with conservation laws, are compared with the exact results from the Bethe ansatz. We find that the fluctuation-exchange approximation gives a good description of the charge susceptibility over a wide range of interaction strengths and is a great improvement over the self-consistent second-order theory. However, the T-linear coefficient of the specific heat is greatly overestimated by the fluctuation-exchange approximation and this leads to the underestimation of the spin susceptibility. The self-consistent second-order perturbation theory, which underestimates the specific-heat coefficient, predicts a magnetic ground state for sufficiently high interaction strengths.

DOI
10.1103/physrevb.45.1100

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We present self-consistent Green-function calculations for the properties of the symmetric Anderson impurity model at zero temperature. A stable method for calculating the spectral density directly on the real frequency axis in the spin-fluctuation limit is described. Results using an approximation to the self-energy, previously termed the fluctuation-exchange approximation, which includes the effects of spin and density fluctuations (within the random-phase approximation) and multiple electron-electron scattering are compared with second-order perturbation-theory calculations. The static spin and charge susceptibilities, calculated in a manner consistent with conservation laws, are compared with the exact results from the Bethe ansatz. We find that the fluctuation-exchange approximation gives a good description of the charge susceptibility over a wide range of interaction strengths and is a great improvement over the self-consistent second-order theory. However, the T-linear coefficient of the specific heat is greatly overestimated by the fluctuation-exchange approximation and this leads to the underestimation of the spin susceptibility. The self-consistent second-order perturbation theory, which underestimates the specific-heat coefficient, predicts a magnetic ground state for sufficiently high interaction strengths.
A review of electronic dynamics of single-impurity and many-impurity Anderson models is contained in this report. Those models are used widely for many of the applications in diverse fields of interest, such as surface physics, theory of chemisorption and adsorbate reactions on metal surfaces, physics of intermediate valence systems, theory of heavy fermions, physics of quantum dots and other nanostructures. While standard treatments are generally based on perturbation methods, our approach is based on the non-perturbative technique for the thermodynamic Green functions. The method of the irreducible Green functions is used as the basic tool. This irreducible Green functions method allows one to describe the quasiparticle spectra with damping of the strongly correlated electron systems in a very general and natural way and to construct the relevant dynamical solution in a self-consistent way on the level of Dyson equation without decoupling the chain of the equations of motion for the Green functions. The subject matter includes the improved interpolating solution of the Anderson model. It was shown that an interpolating approximation, which simultaneously reproduces the weak-coupling limit up to second order in the interaction strength U and the strong-coupling limit up to second order in the hybridization V (and thus also fulfils the atomic limit) can be formulated self-consistently. This approach offers a new way for the systematic construction of approximate interpolation dynamical solutions of strongly correlated electron systems.
The impurity Anderson model with a finite Coulomb repulsion U has been studied by using the conventional equation-of-motion treatment for the f-electron Green's function. To get a closed equation, two types of approximations are incorporated. One is to neglect, in a large U limit, higher order Green's functions which involve three f-electron annihilation operators. The other is to linearize the equation of motion by using a projection operator method. The average valency nf{\mathit{n}}_{\mathit{f}}nf​ and the spectral density of states (DOS) of f electrons are evaluated from the self-consistent equation for the Green's function. Results for nf{\mathit{n}}_{\mathit{f}}nf​ are in good agreement with exact results of Bethe ansatz method, and the obtained spectral DOS exhibits a well-known three-peak structure. Effects of finite U and finite temperature on the spectral DOS are discussed.
I present a numerical treatment for a certain class of Feynman diagrams in perturbation theory with respect to the Coulomb correlation U. This method is formally exact for the frequency integrals occurring in the expression for the retarded Green's function. I specify this method to the self-consistent second-order perturbation theory (SOPT) for the single-impurity Anderson model and to the self-consistent fluctuation exchange approximation (FLEX) for the Hubbard model in infinite dimensions d\ensuremath{\rightarrow}\ensuremath{\infty}. The presented treatment is not only restricted to the limit d\ensuremath{\rightarrow}\ensuremath{\infty}. I present the resulting equations for the retarded self-energy, numerical results for the self-energy, density of states and the interaction spectrum in the FLEX for different scalings of the real frequency axis. The numerical solution of the SOPT and the FLEX could be obtained with very little numerical effort. In this form the calculation is nearly independent of the temperature and over a wide range nearly independent of the value of U. The computational time and the memory requirement for the solution of the self-energy equation are reduced to a minimum in this numerical treatment. \textcopyright{} 1996 The American Physical Society.
Building an effective Hamiltonian utilizing a projector-operatorprocedure, we derive an approximation based on a selfconsistenthybridization expansion to study the ground stateproperties of the Anderson Impurity model.We applied the approximationto the general case of finite Coulomb repulsionU, extending previous work with the same formalism in theinfinite-U case. The ground state energy and their related zerotemperature properties are accurately obtained in the case inwhich U is large enough, but still finite, as compared with the rest of energy scales involved in the model. The results for thevalence of the impurity are compared with exact results thatwe obtain from equations derived using the Bethe ansatz andwith a perturbative approach. The magnetization and magneticsusceptibility is also compared with Bethe ansatz results. Inorder to do this comparison, we also show how to regularizethe Bethe ansatz integral equations necessary to calculate theimpurity valence, for arbitrary values of the parameters.
A variety of self-consistent-field techniques have recently been used to calculate correlation functions of the two-dimensional Hubbard model. Such techniques extend Hartree–Fock theory by including a large class of fluctuation processes. The computational requirements of the self-consistent-field approach decrease in lower dimensional systems. For this reason, a thorough test of techniques may be performed by examining the Anderson impurity model, the zero-dimensional limit of the Hubbard model. Using the fluctuation exchange and pseudopotential parquet approximations applied previously in two dimensions, we calculate static and dynamic correlation functions for the Anderson model and compare with quantum Monte Carlo results.
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.