Parallel-in-time molecular-dynamics simulations - art. no. 057701

摘要

While there have been many progress in the field of multiscale simulations in the space domain, in particular, due to efficient parallelization techniques, much less is known in the way to perform similar approaches in the time domain. In this paper we show on two examples that, provided we can describe in a rough but still accurate way the system under consideration, it is indeed possible to parallelize molecular dynamics simulations in time by using the recently introduced parareal algorithm. The technique is most useful for ab initio simulations. [References: 8]