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arXiv:cond-mat/0101236 · Physical review. B, Condensed matter

Spectral determinant method for interactingN-body systems including impurities

Z. Á. Németh, József Cserti, Gábor Vattay

Published May 3, 2002• 0 citations
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Abstract

A general expression for the Green's function of a system of N particles (bosons/fermions) interacting by contact potentials, including impurities with Dirac-delta-type potentials, is derived. In one dimension for $N>2$ bosons from our spectral determinant method the numerically calculated energy levels agree very well with those obtained from the exact Bethe ansatz solutions while they are an order-of-magnitude more accurate than those found by direct diagonalization. For $N=2$ bosons the agreement is shown analytically. In the case of $N=2$ interacting bosons and one impurity, the energy levels are calculated numerically from the spectral determinant of the system. The spectral determinant method is applied to an interacting fermion system including an impurity to calculate the persistent current at the presence of magnetic field.

DOI
10.1103/physrevb.65.195119

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A general expression for the Green's function of a system of N particles (bosons/fermions) interacting by contact potentials, including impurities with Dirac-delta-type potentials, is derived. In one dimension for N>2N>2N>2 bosons from our spectral determinant method the numerically calculated energy levels agree very well with those obtained from the exact Bethe ansatz solutions while they are an order-of-magnitude more accurate than those found by direct diagonalization. For N=2N=2N=2 bosons the agreement is shown analytically. In the case of N=2N=2N=2 interacting bosons and one impurity, the energy levels are calculated numerically from the spectral determinant of the system. The spectral determinant method is applied to an interacting fermion system including an impurity to calculate the persistent current at the presence of magnetic field.
The one-dimensional gas of bosons interacting via a repulsive contact potential was solved long ago via Bethe's ansatz by Lieb and Liniger [Phys. Rev. {\bf 130}, 1605 (1963)]. The low energy excitation spectrum is a Luttinger liquid parametrized by a conformal field theory with conformal charge c=1c=1c=1. For higher energy excitations the spectral function displays deviations from the Luttinger behavior arising from the curvature terms in the dispersion. Adding a corrective term of the form of a mobile impurity coupled to the Luttinger liquid modes corrects this problem. The ``impurity'' term is an irrelevant operator, which if treated non-perturbatively, yields the threshold singularities in the one-particle and one-hole hole Green's function correctly. We show that the exponents obtained via the finite size corrections to the ground state energy are identical to those obtained through the shift function.
By means of a projector operator formalism we study the ground state properties of the Anderson Impurity Hamiltonian. The non-perturbative treatment of the model agrees with the previous one, obtained by Inagaki [Prog. Theor. Phys. 62, 1441 (1979)] by means of a perturbation expansion with respect the hybridization term. We go beyond the Inagaki's formalism to the next leading order. It provides a very accurate calculation of the energy spectrum in the total spin sector and, in particular, the ground state energy in the whole parameter space. For a one body spinless system, the dependence of the ground state energy as a function of the impurity level obtained by this procedure remarkably agrees with analytical results. For the many body case the occupancy of the impurity as a function of the parameters is studied and it agrees with the corresponding one obtained by using the Bethe ansatz and the Numerical Renormalization Group solution of the Hamiltonian. The magnetization and susceptibility of the impurity is analyzed by studying the response of the system to an external magnetic field, from which it is possible to extract the Kondo temperature. The dependence of the Kondo scale with the parameters of the model is in excellent agreement with well-known 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.
We present a method for the calculation of dynamical correlation functions of quantum impurity systems out of equilibrium using Wilson’s numerical renormalization group (NRG). Our formulation is based on a complete basis set of the Wilson chain and embeds the recently derived algorithm for equilibrium spectral functions. Our method fulfils the spectral weight conserving sum-rule exactly by construction. A local Coulomb repulsion U >0 is switched on at t = 0, and the asymptotic steady-state spectral functions are obtained for various values of U as well as magnetic field strength H and temperature T . These benchmark tests show excellent agreement between the time-evolved and the directly calculated equilibrium NRG spectra for finite U . This method could be used for calculating steady-state non-equilibrium spectral functions at finite bias through interacting nanodevices.
The repulsive delta-function interaction model in one dimension is reviewed for spinless particles and for spin-1/2 fermions. The problem of solving the differential equation related to the Schrödinger equation is reduced by the Bethe ansatz to a system of algebraic equations. The delta-function interaction is shown to have no effect on spinless fermions which therefore behave like free fermions, in agreement with Pauli's exclusion principle. The ground-state problem of spinless bosons is reduced to an inhomogeneous Fredholm equation of the second kind. In the limit of impenetrable interactions, the spinless bosons are shown to have the energy spectrum of free fermions. The model for spin-1/2 fermions is reduced by the Bethe ansatz to an eigenvalue problem of matrices of the same sizes as the irreducible representations R of the permutation group of N elements. For some R's this eigenvalue problem itself is solved by a generalized Bethe ansatz. The ground-state problem of spin-1/2 fermions is reduced to a generalized Fredholm equation.
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.