On the estimation and correction of discretization error in molecular dynamics averages
Applied Numerical Mathematics
Hi-index | 0.00 |
Given a Hamiltonian dynamical system, we address the question of computing the limit of the time-average of an observable. For a completely integrable system, it is known that ergodicity can be characterized by a diophantine condition on its frequencies and that this limit coincides with the space-average over an invariant manifold. In this paper, we show that we can improve the rate of convergence upon using a filter function in the time-averages. We then show that this convergence persists when a symplectic numerical scheme is applied to the system, up to the order of the integrator.