Geometric dynamical observables in rare gas crystals

We present a detailed description of how a differential geometric approach to Hamiltonian dynamics can be used for determining the existence of a crossover between different dynamical regimes in a realistic system, a model of a rare gas solid. Such a geometric approach allows us to locate the energy threshold between weakly and strongly chaotic regimes, and to estimate the largest Lyapunov exponent; We show how standard methods of classical statistical mechanics, i.e., Monte Carlo simulations, can be used for our computational purposes. Finally we consider a Lennard-Jones crystal modeling solid xenon. The value of the energy threshold turns out to be in excellent agreement with the numerical estimate based on the crossover between slow and fast relaxation to equilibrium obtained in a previous work by molecular dynamics simulations.