HIM Junior Trimester Program Computational Mathematics


Numerical methods in molecular simulation


Bonn, April 7-11th 2008


The purpose of this workshop is to study numerical questions raised by molecular simulations from a mathematical viewpoint. Indeed, though molecular simulations now represent a huge part of the CPU time used by scientists, only few numerical analysts, experts in scientific computing, and more generally applied mathematicians are involved in this field. We believe that these simulations are related to many unexplored and interesting topics in numerical analysis and scientific computing, and involve many probabilistic aspects that require cross disciplinary researches to be lead. We expect the following topics to be addressed during this workshop:

• Quantum Monte Carlo simulations;
• Path sampling in molecular dynamics;
• Free energy computations;
• Coarse graining of molecular dynamics.

Invited lecturers:

• Pierre Del Moral (INRIA Bordeaux)
• Arnaud Guillin (Université de Marseille)
• Raz Kupferman (Institute of Mathematics, The Hebrew University)
• Wim Briels (University of Twente, The Netherlands)

Program:

The program is available (for the list of talks, see this page). The participants list can be found here.

Registration:

The registration is now closed.

Accomodation:

You should contact Mrs Dagmar Böttcher (email her, or see the full contact information) to arrange your accommodation (the hotels will bill the HIM directly except for extra costs like minibar, telephone, etc).

To reach the HIM, see the information on this page, section "Address".

Organizing team:

• Frédéric Legoll (LAMI, ENPC)
• Tony Lelièvre (CERMICS, ENPC)
• Mathias Rousset (Université de Lille)
• Gabriel Stoltz (CERMICS, ENPC and IMPMC, Université Paris VI)

Sponsoring:

This meeting is supported by the European Science Foundation