Workshop D: Numerical methods in molecular simulation

Date: April 7 - 11, 2008
Venue: HIM lecture hall, Poppelsdorfer Allee 45
Organizers: Frédéric Legoll, Tony Lelièvre, Mathias Rousset, Gabriel Stoltz

The purpose of this workshop was 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.


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

Invited lecturers:

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