Ecole CEA-EDF-INRIA


Simulation of hybrid dynamical systems and applications to molecular dynamics


Institut Henri Poincaré, Paris, September 27-30th 2010







See below for the program.




Back to the official webpage.




Aims and scope:

The aim of this workshop is to gather scientists and students interested in molecular simulation and hybrid numerical methods. We define hybrid methods as the ones mixing deterministic techniques (Hamiltonian systems, highly oscillatory dynamics, partial differential equations) and stochastic approaches (stochastic differential equations, stochastic PDEs, Markov chains, etc). It is believed that deterministic methods are the most efficient ones when they can be used (which is of course not always the case), but stochastic methods are sometimes unavoidable - for instance as soon as there are intrinsic uncertainties in the modelling (random forcing terms, unknown initial conditions, etc).

Algorithms mixing deterministic and stochastic techniques have already been proposed (for instance, the Hybrid Monte-Carlo method for sampling the canonical measure), but certainly many more will be proposed. Moreover, the numerical analysis of these schemes is not complete at the moment, and we believe that an interdisciplinary approach is required to this end. Five international experts will deliver the main lectures (3h each). Several research lectures will complement these lectures. This workshop is intended both for applied mathematicians and for scientists from the applied communities (chemistry, physics, biology, etc).

Keywords: Molecular dynamics, numerical schemes, Hamiltonian systems, Stochastic differential equations, Highly oscillating systems, Stochastic partial differential equations


Invited lecturers:
Program:

The main lectures are a 3h long review on a given topic. They are complemented by several research lectures (45 minutes each).



Monday, september 27th


10:00-11:00 Welcome and coffee
11:00-12:30 Anders Szepessy
How accurate is molecular dynamics? (Abstract, Presentation)
12:30-14:00 Lunch
14:00-15:30 Houman Owhadi
Homogenization in space and time of (possibly stochastic) mechanical systems with applications to molecular dynamics (Abstract)
15:30-16:00 Coffee break
16:00-16:45 Nawaf Bou-Rabee
A patch to make explicit integrators for SDEs unconditionally stable (Abstract)
16:45-17:30 Greg Pavliotis
Asymptotic analysis for the Generalized Langevin equation (Abstract, Presentation)



Tuesday, september 28th


09:00-10:30 Houman Owhadi
Homogenization in space and time of (possibly stochastic) mechanical systems with applications to molecular dynamics (Abstract)
10:30-11:00 Coffee break
11:00-12:30 Anders Szepessy
How accurate is molecular dynamics? (Abstract, Presentation)
12:30-14:00 Lunch
14:00-15:30 Denis Talay
Approximation of invariant measures of some Hamiltonian stochastic differential equations (Abstract)
15:30-16:00 Coffee break
16:00-16:45 Frédéric Cérou
Importance splitting for rare event smulation (Abstract, Presentation)
16:45-17:30 Philippe Chartier
Higher-order averaging, formal series and numerical integration (Abstract)



Wednesday, september 29th


09:00-10:30 Claude-Alain Pillet
Entropy production and fluctuations in (classical) dynamical systems (Abstract, Presentation)
10:30-11:00 Coffee break
11:00-12:30 Denis Talay
Approximation of invariant measures of some Hamiltonian stochastic differential equations (Abstract)
12:30-14:00 Lunch
14:00-15:30 Andrew Stuart
The Hybrid Monte Carlo Algorithm in High Dimensions (Abstract)
15:30-16:00 Coffee break
16:00-16:45 Charles-Edouard Bréhier
Strong and weak order in averaging for SPDEs (Abstract, Presentation)

19:30
Conference dinner at Bouillon Racine



Thursday, september 30th


09:00-10:30 Andrew Stuart
The Hybrid Monte Carlo Algorithm in High Dimensions (Abstract)
10:30-11:00 Coffee break
11:00-11:45 Kimiya Minoukadeh
Long-time convergence of an Adaptive Biasing Force method: the bi-channel case (Abstract, Presentation)
11:45-12:30 Giovanni Samaey
Individual-based models for bacterial chemotaxis and variance reduced simulations (Abstract)
12:30-14:00 Lunch
14:00-15:30 Claude-Alain Pillet
Entropy production and fluctuations in (classical) dynamical systems (Abstract, Presentation)
15:30-16:00 Final coffee break



Registration:

Follow this link.

Accomodation and practical information (nearby hotels, reaching the conference center, etc):

See the official webpage (link).

Organizing team:

Sponsoring:

This meeting is supported by the ARC Hybrid and the ANR MEGAS