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American Physical Society, Physical review E: Statistical, nonlinear, and soft matter physics, 5(66)

DOI: 10.1103/physreve.66.057701

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Parallel-in-time molecular-dynamics simulations.

Journal article published in 2002 by L. Baffico, Serge Bernard, Yvon Maday, Gabriel Turinici ORCID, G. Zérah
This paper was not found in any repository, but could be made available legally by the author.
This paper was not found in any repository, but could be made available legally by the author.

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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.