Frédéric Legoll

Marc Josien, Yves-Patrick Pellegrini, Frédéric Legoll et al.

This work discusses the numerical approximation of a nonlinear reaction-advection-diffusion equation, which is a dimensionless form of the Weertman equation. This equation models steadily-moving dislocations in materials science. It reduces to the celebrated Peierls-Nabarro equation when its advection term is set to zero. The approach rests on considering a time-dependent formulation, which admits the equation under study as its long-time limit. Introducing a Preconditioned Collocation Scheme based on Fourier transforms, the iterative numerical method presented solves the time-dependent problem, delivering at convergence the desired numerical solution to the Weertman equation. Although it rests on an explicit time-evolution scheme, the method allows for large time steps, and captures the solution in a robust manner. Numerical results illustrate the efficiency of the approach for several types of nonlinearities.

Frédéric Legoll, Mitchell Luskin, Richard Moeckel

The Nose-Hoover thermostat is a deterministic dynamical system designed for computing phase space integrals for the canonical Gibbs distribution. Newton's equations are modified by coupling an additional reservoir variable to the physical variables. The correct sampling of the phase space according to the Gibbs measure is dependent on the Nose-Hoover dynamics being ergodic. Hoover presented numerical experiments that show the Nose-Hoover dynamics to be non-ergodic when applied to the harmonic oscillator. In this article, we prove that the Nose-Hoover thermostat does not give an ergodic dynamics for the one-dimensional harmonic oscillator when the ``mass'' of the reservoir is large. Our proof of non-ergodicity uses KAM theory to demonstrate the existence of invariant tori for the Nose-Hoover dynamical system that separate phase space into invariant regions. We present numerical experiments motivated by our analysis that seem to show that the dynamics is not ergodic even for a moderate thermostat mass. We also give numerical experiments of the Nose-Hoover chain with two thermostats applied to the one-dimensional harmonic oscillator. These experiments seem to support the non-ergodicity of the dynamics if the masses of the reservoirs are large enough and are consistent with ergodicity for more moderate masses.