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arXiv:1511.00962

Computing Exact Self-Energies with Polynomial Expansion

M J Hyrkäs, Daniel Karlsson, Robert van Leeuwen

Published Nov 3, 2015• 0 citations
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Abstract

We give details on how to calculate spectral functions and Green's functions for finite systems using the Chebyshev polynomial expansion method. We apply the method to a finite Anderson impurity system, and furthermore give details on how to exploit its symmetry to transform the system into smaller orthogonal subsystems. We also consider systems connected to infinite leads, which we study by approximating the unknown self-energy with an exact self-energy for a finite system. As our test case, we consider the single-impurity Anderson model, where we find that we can capture some aspects of Kondo physics.

DOI
10.48550/arxiv.1511.00962

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We give details on how to calculate spectral functions and Green's functions for finite systems using the Chebyshev polynomial expansion method. We apply the method to a finite Anderson impurity system, and furthermore give details on how to exploit its symmetry to transform the system into smaller orthogonal subsystems. We also consider systems connected to infinite leads, which we study by approximating the unknown self-energy with an exact self-energy for a finite system. As our test case, we consider the single-impurity Anderson model, where we find that we can capture some aspects of Kondo physics.
We consider the cumulant expansion of the PAM employing the hybridization as perturbation (Phys. Rev. B 50, 17933 (1994)), and we obtain formally exact one-electron Green's functions (GF). These GF contain effective cumulants that are as difficult to calculate as the original GF, and the Atomic Approximation consists in substituting the effective cumulants by the ones that correspond to the atomic case, namely by taking a conduction band of zeroth width and local hybridization. This approximation has already been used for the case of infinite electronic repulsion U (Phys. Rev. B 62, 7882 (2000)), and here we extend the treatment to the case of finite U. The method can also be applied to the single impurity Anderson model (SIAM), and we give explicit expressions of the approximate GF both for the PAM and the SIAM.
We develop a method for calculating the self-energy of a quantum impurity coupled to a continuous bath by stochastically generating a distribution of finite Anderson models that are solved by exact diagonalization, using the noninteracting local spectral function as a probability distribution for the sampling. The method enables calculation of the full analytic self-energy and single-particle Green's function in the complex frequency plane, without analytic continuation, and can be used for both finite and zero temperature at arbitrary fillings. Results are in good agreement with imaginary frequency data from continuous-time quantum Monte Carlo calculations for the single-impurity Anderson model and the two-orbital Hubbard model within dynamical mean-field theory (DMFT) as well as real frequency data for self-energy of the single-band Hubbard model within DMFT using the numerical renormalization group. The method should be applicable to a wide range of quantum impurity models and particularly useful when high-precision real frequency results are sought.
The distributional exact diagonalization (DED) scheme is applied to the description of Kondo physics in the Anderson impurity model. DED maps Anderson's problem of an interacting impurity level coupled to an infinite bath onto an ensemble of finite Anderson models, each of which can be solved by exact diagonalization. An approximation to the self-energy of the original infinite model is then obtained from the ensemble-averaged self-energy. Using Friedel's sum rule, we show that the particle number constraint, a central ingredient of the DED scheme, ultimately imposes Fermi liquid behavior on the ensemble-averaged self-energy, and thus is essential for the description of Kondo physics within DED. Using the numerical renormalization group (NRG) method as a benchmark, we show that DED yields excellent spectra, both inside and outside the Kondo regime for a moderate number of bath sites. Only for very strong correlations ($U/\mathrm{\ensuremath{\Gamma}}\ensuremath{\gg}10$) does the number of bath sites needed to achieve good quantitative agreement become too large to be computationally feasible.
We compute exactly the low-energy single-electron Green's function, the impurity and electron self-energies, and the resistivity for the two-channel Anderson impurity model. These results are obtained by exploiting the boundary conformal field theory identified from the Bethe ansatz solution of the model. Using that solution we can make contact with the parameters of the original Hamiltonian and provide the detailed crossover between the two integer valence limits. Our results generalize those obtained previously in the context of the two-channel Kondo model.
Problems of finite-temperature quantum statistical mechanics can be formulated in terms of imaginary (Euclidean) -time Green's functions and self-energies. In the context of realistic Hamiltonians, the large energy scale of the Hamiltonian (as compared to temperature) necessitates a very precise representation of these functions. In this paper, we explore the representation of Green's functions and self-energies in terms of a series of Chebyshev polynomials. We show that many operations, including convolutions, Fourier transforms, and the solution of the Dyson equation, can straightforwardly be expressed in terms of the series expansion coefficients. We then compare the accuracy of the Chebyshev representation for realistic systems with the uniform-power grid representation, which is most commonly used in this context.
The self-energy method for quantum impurity models expresses the correlation part of the self-energy in terms of the ratio of two Green's functions and allows for a more accurate calculation of equilibrium spectral functions than is possible directly from the one-particle Green's function [Bulla et al., J. Phys.: Condens. Matter 10, 8365 (1998)], for example, within the numerical renormalization group method. In addition, the self-energy itself is a central quantity required in the dynamical mean field theory of strongly correlated lattice models. Here, we show how to generalize the self-energy method to the time-dependent situation for the prototype model of strong correlations, the Anderson impurity model. We use the equation-of-motion method to obtain closed expressions for the local Green's function in terms of a time-dependent correlation self-energy, with the latter being given as a ratio of a one-particle time-dependent Green's function and a higher-order correlation function. We benchmark this self-energy approach to time-dependent spectral functions against the direct approach within the time-dependent numerical renormalization group method. The self-energy approach improves the accuracy of time-dependent spectral function calculations, and the closed-form expressions for the Green's function allow for a clear picture of the time evolution of spectral features at the different characteristic time scales. The self-energy approach is of potential interest also for other quantum impurity solvers for real-time evolution, including time-dependent density matrix renormalization group and continuous-time quantum Monte Carlo techniques.