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Parallel-in-time molecular-dynamics simulations.
Baffico L. et al
Physical Review E: Statistical, Nonlinear, and Soft Matter Physics 66, 5 (2002) 057701 - http://hal.archives-ouvertes.fr/hal-00536574
L. Baffico, S. Bernard1, Y. Maday2, Gabriel Turinici ()3, G. Zérah
1 :  LMI - Laboratoire des Multimatériaux et Interfaces
http://lmi.cnrs.fr
CNRS : UMR5615 – Université Claude Bernard - Lyon I (UCBL)
bat. 731 43 Bvd du 11 Novembre 1918 69622 VILLEURBANNE CEDEX
France
2 :  LJLL - Laboratoire Jacques-Louis Lions
http://www.ann.jussieu.fr
CNRS : UMR7598 – Université Pierre et Marie Curie (UPMC) - Paris VI – Université Paris VII - Paris Diderot – INRIA
B.C. 187 75252 Paris Cedex 05
France
3 :  CEREMADE - CEntre de REcherches en MAthématiques de la DEcision
http://www.ceremade.dauphine.fr/index.html
CNRS : UMR7534 – Université Paris IX - Paris Dauphine
Place du Maréchal de Lattre de Tassigny 75775 - Paris Cedex 16
France
Mathématiques/Analyse numérique
Parallel-in-time molecular-dynamics simulations.
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.
Anglais

Physical Review E: Statistical, Nonlinear, and Soft Matter Physics
internationale
11/2002
66
5
057701