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arXiv:cond-mat/0401539

Interpolative Approach for Solving Quantum Impurity Model Based on the Slave--Boson Mean--Field Approximation

V. S. Oudovenko, Kristjan Haule, Sergey Yu. Savrasov, D. Villani, Gabriel Kotliar

Published Jan 27, 2004• 1 citation
arXivHTMLPDF

Abstract

A rational representation for the self-energy is explored to interpolate the solution of the Anderson impurity model in general orbitally degenerate case. Several constrains such as the Friedel's sum rule, high--frequency moments and the value of quasiparticle residue are used to establish the equations for the coefficients of the interpolation. We test two fast techniques, the slave--boson mean--field and the Hubbard I approximation to determine the coefficients. The obtained self--energies are compared with the results of numerically exact Quantum Monte Carlo method. We find that using the slave--boson mean--field approach we can construct an accurate self--energy for all frequencies via the proposed interpolation procedure.

DOI
10.48550/arxiv.cond-mat/0401539

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A rational representation for the self-energy is explored to interpolate the solution of the Anderson impurity model in general orbitally degenerate case. Several constrains such as the Friedel's sum rule, high--frequency moments and the value of quasiparticle residue are used to establish the equations for the coefficients of the interpolation. We test two fast techniques, the slave--boson mean--field and the Hubbard I approximation to determine the coefficients. The obtained self--energies are compared with the results of numerically exact Quantum Monte Carlo method. We find that using the slave--boson mean--field approach we can construct an accurate self--energy for all frequencies via the proposed interpolation procedure.
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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.
An investigation is presented of the utility of semiclassical approximations for solving the quantum-impurity problems arising in the dynamical-mean-field approach to correlated-electron models. The method is based on performing an exact numerical integral over the zero-Matsubara-frequency component of the spin part of a continuous Hubbard-Stratonovich field, along with a spin-field-dependent steepest descent treatment of the charge part. We test this method by applying it to one- or two-site approximations to the single-band Hubbard model with different band structures, and comparing the results to quantum Monte Carlo and simplified exact diagonalization calculations. The resulting electron self-energies, densities of states, and magnetic transition temperatures show reasonable agreement with the quantum Monte Carlo simulation over wide parameter ranges, suggesting that the semiclassical method is useful for obtaining a reasonable picture of the physics in situations where other techniques are too expensive.
We introduce a representation of electron operators as a product of a spin-carrying fermion and of a phase variable dual to the total charge (slave quantum rotor). Based on this representation, a method is proposed for solving multiorbital Anderson quantum impurity models at finite interaction strength U. It consists in a set of coupled integral equations for the auxiliary field Green's functions, which can be derived from a controlled saddle point in the limit of a large number of field components. In contrast to some finite-UUU extensions of the noncrossing approximation, the method provides a smooth interpolation between the atomic limit and the weak-coupling limit, and does not display violation of causality at low frequency. We demonstrate that this impurity solver can be applied in the context of dynamical mean-field theory, at or close to half-filling. Good agreement with established results on the Mott transition is found, and large values of the orbital degeneracy can be investigated at low computational cost.
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We propose that a combination of the semiclassical approximation with Monte Carlo simulations can be an efficient and reliable impurity solver for dynamical mean field theory equations and their cluster extensions with large cluster sizes. In order to show the reliability of the method, we consider two test cases: (i) the single-band Hubbard model within the dynamical cluster approximation with four- and eight-site clusters and (ii) the anisotropic two-orbital Hubbard model with orbitals of different bandwidth within the single-site dynamical mean field theory. We compare the critical interaction Uc/t{U}_{c}/tUc​/t with those obtained from solving the dynamical mean field equations with the continuous-time and Hirsch-Fye quantum Monte Carlo approaches. In both test cases we observe reasonable values of the metal-insulator critical interaction strength Uc/t{U}_{c}/tUc​/t and the nature of Mott physics in the self-energy behavior. While some details of the spectral functions cannot be captured by the semiclassical approximation due to the freezing of dynamical fluctuations, the main features are reproduced by the approach.