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Physical review. B, Condensed matter

Dynamic correlations of the classical and quantum Toda lattices

Alessandro Cuccoli, M. Spicci, V. Tognetti, Ruggero Vaia

Published Apr 1, 1993• 17 citations
Publisher

Abstract

The dynamic correlations of classical and quantum Toda lattices are approached by moment expansion. For the classical model, the moments of the spectral shape of the displacement-displacement correlation function are exactly calculated up to the eighth one, while, for the quantum system, their evaluation is limited to the sixth one, using the effective-potential method in low-coupling approximation. The spectral shape is calculated using the continued-fraction expansion. The relevance of quantum effects is clearly shown, in dependence on temperature and quantum coupling. At all wave vectors, the spectral shape presents a single-peak structure, both in the classical and in the quantum regime.

DOI
10.1103/physrevb.47.7859

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The dynamic correlations of classical and quantum Toda lattices are approached by moment expansion. For the classical model, the moments of the spectral shape of the displacement-displacement correlation function are exactly calculated up to the eighth one, while, for the quantum system, their evaluation is limited to the sixth one, using the effective-potential method in low-coupling approximation. The spectral shape is calculated using the continued-fraction expansion. The relevance of quantum effects is clearly shown, in dependence on temperature and quantum coupling. At all wave vectors, the spectral shape presents a single-peak structure, both in the classical and in the quantum regime.
The spectral shape of the displacement correlation function of a quantum chain of atoms interacting through a nearest-neighbor potential is approached at all temperatures and wave vectors by the evaluation of the related frequency moments. The latter ones have been obtained, until the sixth one, by using an effective potential derived by a variational approach to the path-integral formulation of the quantum statistical mechanics. This method allows us to reduce the computation of quantum averages of time-independent functions to classical-like space integrals, so that all the tools developed for classical calculations can be again applied. Explicit results for the Lennard-Jones potential are presented and tested against extensive quantum path-integral Monte Carlo simulations, where an improved Trotter extrapolation procedure is also used. The good agreement between the two calculations confirms the apparent strong simplification introduced by the variational method in the evaluation of the quantum averages when the quantum coupling can be treated semiclassically. The reconstruction of the dynamical behavior of the system through the knowledge of a sufficient number of moments appears realistic. Explicit spectral shapes of Lennard-Jones chains are given, showing the relevance of the quantum effects.
We discuss recent applications of exact numerical continued fraction expansion (CFE) techniques to calculate dynamical correlation functions of various strong-coupling models related to the high-temperature cuprate superconductors. For the two-dimensional square-lattice spin-1/2 Heisenberg antiferromagnet, we present exact results for the zero-temperature dynamical structure factor on finite-sized lattices and compare them to approximate results from a Schwinger boson mean-field theory, recently proposed by Arovas and Auerbach. We find that the mean-field theory represents a very good approximation to the exact spin excitation spectra and to the static spin correlations. We then investigation the dynamical spin-spin structure factor and the single-particle spectral function for finite model clusters with dopant induced hole-type charge carriers, in the strong-coupling limit of both the single-band Hubbard model (t-J-model) and the three-band Hubbard model (Kondo-Heisenberg model). Our results are consistent with the physical picture recently proposed by Zhang and Rice which implies an approximate mapping of the low-energy states in the three-band model onto an effective single-band theory. 33 refs., 4 figs.
The spectral shape of one-dimensional systems (describing for instance the behaviour of Frenkel excitons) is approached through the exactly solvable model of the XXO Heisenberg quantum spin chain in a transverse magnetic field. Some results for finite size chains concerning 2N-point correlators are presented in detail. In particular, the finite lattice, finite temperature 2-point correlators are explicitly worked out. Moreover, results in closed form are given for 2N-point correlators in the most general situation (finite lattice and thermodynamic limit, finite temperature, finite space and/or time separations). Their relations with frequency moments of the spectral shape are pointed out and the connection with moment expansion through continued fraction representation is given.
We show how the results of classical molecular-dynamics simulations can be used to improve the calculation of quantum spectral densities of anharmonic crystals. In particular we show that the spectral density C(k,\ensuremath{\omega}) of the displacement correlation function for a quantum chain of N atoms interacting through a nearest-neighbor Lennard-Jones potential, can be calculated accurately in the following way. C(k,\ensuremath{\omega}) is expressed in the form of a continued fraction, whose coefficients are given in terms of its even-frequency moments. The latter, up through the sixth, are calculated from an effective potential that includes the effects of quantum fluctuations. The continued fraction is then terminated by the use of a termination parameter that is determined from a fit of the same continued fraction to the spectral density calculated by means of a classical molecular-dynamics simulation.
We review various theoretical methods that have been used in recent years to calculate dynamical correlation functions of many-body systems. Time-dependent correlation functions and their associated frequency spectral densities are the quantities of interest, for they play a central role in both the theoretical and experimental understanding of dynamic properties. In particular, dynamic correlation functions appear in the fluctuation-dissipation theorem, where the response of a many-body system to an external perturbation is given in terms of the relaxation function of the unperturbed system, provided the disturbance is small. The calculation of the relaxation function is rather difficult in most cases of interest, except for a few examples where exact analytic expressions are allowed. For most of systems of interest approximation schemes must be used. The method of recurrence relation has, at its foundation, the solution of Heisenberg equation of motion of an operator in a many-body interacting system. Insights have been gained from theorems that were discovered with that method. For instance, the absence of pure exponential behavior for the relaxation functions of any Hamiltonian system. The method of recurrence relations was used in quantum systems such as dense electron gas, transverse Ising model, Heisenberg model, XY model, Heisenberg model with Dzyaloshinskii-Moriya interactions, as well as classical harmonic oscillator chains. Effects of disorder were considered in some of those systems. In the cases where analytical solutions were not feasible, approximation schemes were used, but are highly model-dependent. Another important approach is the numericallly exact diagonalizaton method. It is used in finite-sized systems, which sometimes provides very reliable information of the dynamics at the infinite-size limit. In this work, we discuss the most relevant applications of the method of recurrence relations and numerical calculations based on exact diagonalizations. The method of recurrence relations relies on the solution to the coefficients of a continued fraction for the Laplace transformed relaxation function. The calculation of those coefficients becomes very involved and, only a few cases offer exact solution. We shall concentrate our efforts on the cases where extrapolation schemes must be used to obtain solutions for long times (or low frequency) regimes. We also cover numerical work based on the exact diagonalization of finite sized systems. The numerical work provides some thermodynamically exact results and identifies some difficulties intrinsic to the method of recurrence relations.
The aim of the explicit evaluation of the equilibrium thermodynamic properties of the quantum Toda lattice is reached here by a method that reduces the evaluation of quantum-statistical averages to a classical configurational integral. This is done by constructing an effective potential of the same form as the original one, whose parameters are renormalized by the quantum fluctuations. In addition to quantum specific heat (in agreement with Bethe-ansatz calculations), explicit results for meaningful static correlation functions are reported.