Parallel-in-time molecular-dynamics simulations - Archive ouverte HAL Access content directly
Journal Articles Physical Review E : Statistical, Nonlinear, and Soft Matter Physics Year : 2002

Parallel-in-time molecular-dynamics simulations

Leonardo Baffico
Yvon Maday
Gabriel Turinici
Gilles Zérah
  • Function : Author


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.
Fichier principal
Vignette du fichier
Baffico2002.pdf (57.64 Ko) Télécharger le fichier
Origin : Publisher files allowed on an open archive

Dates and versions

hal-00536574 , version 1 (05-08-2022)


Attribution - NonCommercial - CC BY 4.0



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, 2002, 66 (5), pp.057701. ⟨10.1103/PhysRevE.66.057701⟩. ⟨hal-00536574⟩
271 View
27 Download



Gmail Facebook Twitter LinkedIn More