A high order predictor-corrector integration algorithm for first principle chemical dynamics simulations

摘要

This paper describes the High Order (Seventh-order) Predictor-Corrector approach which uses the two previous points and external interpolation to predict the location and energy of the next point based on CFD**-Bofill scheme. The experiment results show the Seventh-order approach is far better than Verlet approach. Parts of the experiment results prove the Seventh-order approach is better than CFD-Bofill updating scheme. However, the other results are not better than CFD-Bofill since the Seventh-order approach, which uses two points to predict the next point indirectly, increases the step size. The external interpolation is worse than the internal interpolation in some cases at the same time.