Institut Henri Poincaré

December 2003, 11-12

The main aim of this workshop is to mix chemists, physicits and mathematicans to exchange informations about molecular dynamic, long time integration and possible common problems.

This workshop will be held in the Amphithéâtre Darboux of the  Institut Henri Poincaré, in Paris.

If you wish to participate, please send an email to for information.

This workshop is organized by the INRIA Cooperative Research Action PRESTISSIMO
and supported by the SMAI  (Société de Mathématiques Appliquées et Industrielles).


December 11:

Morning session (Chairman: Michel Crouzeix)
09:15 Opening: Gilles Kahn (INRIA Scientific Director)
09:30 Michael Allen  (University of Warwick) 
Simulation of Complex Fluids (Abstract,Slides)
10:30 Eric Cancès  (CERMICS, Ecole Nationale des Ponts et chaussées)
Ab initio molecular dynamics (Abstract,Slides)

Afternoon session (Chairman: Yvon Maday)
14:30 Christian Lubich  (Universität Tübingen) 
On variational approximations in quantum molecular dynamics (Abstract)
15:30 Coffee break
16:00 François Castella  (Université de Rennes 1) 
Long time averaging using symplectic solvers, with applications to molecular dynamics (Abstract)
17:00 Laurent Soulard  (CEA, Bruyère-le-chatel) 
Multiscale simulation of detonation (Abstract)

December 12:

Morning session (Chairman: Mike Allen)
09:00 Sebastian Reich (Imperial College, London) 
Stochastic Particle Dynamics for Unresolved Degrees of Freedom (Abstract,Slides)
10:00  Christophe Chipot  (CNRS, Université Henri Poincaré, Nancy)
Free energy calculations in biological systems (Abstract)
11:00 Coffee break
11:30 Eric Vanden-Eijnden  (Courant Institute) 
The string method as an adaptive sampling technique to determine transition pathways and rates in complicated systems (Abstract)

Afternoon session (Chairman: Gilles Zerah)
14:30 Eric Darve  (Stanford University) 
Free Energy computation: methods to efficiently sample phase space (Abstract,Slides)
15:30 Ted Belytschko (Northwestern University) 
Coupled Molecular/Continuum Methods (Abstract)
16:30 Coffee

Scientific Committee