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Quelques méthodes mathématiques pour la simulation moléculaire et multiéchelle

Abstract : This work presents some contributions to the theoretical and numerical study of models used in practice in the field of molecular simulation. In particular, stochastic techniques to compute more efficiently ensemble averages in the field of computational statistical physics are presented and analyzed. An important application is the computation of free energy differences using nonequilibrium or adaptive dynamics. Some stochastic or deterministic techniques to solve approximately the Schrödinger ground state problem for high dimensional systems are also studied. Finally, some reduced models for shock and detonation waves, relying on an average stochastic dynamics reproducing in a mean sense the high dimensional deterministic hamiltonian dynamics, are proposed.
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Contributor : Gabriel Stoltz <>
Submitted on : Thursday, August 9, 2007 - 10:34:15 AM
Last modification on : Friday, November 29, 2019 - 12:40:03 PM
Long-term archiving on: : Friday, April 9, 2010 - 12:32:05 AM


  • HAL Id : tel-00166728, version 1



Gabriel Stoltz. Quelques méthodes mathématiques pour la simulation moléculaire et multiéchelle. Mathématiques [math]. Ecole des Ponts ParisTech, 2007. Français. ⟨tel-00166728⟩



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