Frequency moments and spectral shape of quantum chains

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Abstract
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.