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Parallel-in-time molecular-dynamics simulations

Abstract : 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 pararealalgorithm. The technique is most useful for ab initio simulations.
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Leonardo Baffico, Stéphane Bernard, Yvon Maday, Gabriel Turinici, Gilles Zérah. Parallel-in-time molecular-dynamics simulations. Physical Review E : Statistical, Nonlinear, and Soft Matter Physics, American Physical Society, 2002, 66 (5), pp.057701. ⟨10.1103/PhysRevE.66.057701⟩. ⟨hal-00536574⟩