« Action Concertée Incitative » (ACI)
French Research Program funded by the french
Ministry of Research


Molecular Simulation


French version

Numerical simulations at an atomistic level have many applications in scientific and technologic areas – such as biology, nanosciences, crystaline solids, … Whereas most of the people active in this field are concerned with relevant applications (to actual problems), it seems also useful that some of them turn to the improvement of the methods themselves and their implementations, in collaboration with (applied) mathematicians. The aim of this ACI is to improve all numerical methods for molecular simulation, ranging from quantum chemistry to molecular dynamics, in link with coarser scales, and try to be relevant for as many applicative communities as we can: biology, condensed matter physics and mechanics, fluid physics, chemistry.

Scientific advisor : Claude Le Bris (CERMICS)

Molecular simulation week at CIRM (january 2006)

  Here is the programm.

02-03 February 2005 - ACI Meeting (ENPC, Marne-la-Vallée).

Lecture notes are now available !

Scientific Fields :

Molecular Simulation is a widespread concept and tool. We are more particularly involved in the following fields:

Visit our webpages to learn more about these topics ! You may also find here available preprints.

Some useful references.

Mathematical Models and Methods for Ab Initio Quantum Chemistry.

Lecture Notes in Chemistry, Vol. 74.
M. Defranceschi and C. Le Bris (Eds.)

Handbook of numerical analysis. Special Volume: Computational Chemistry.

Volume X, C. Le Bris (Ed.)

Quantum Control: Mathematical and Numerical Challenges.

A.D. Bandrauk, M. Delfour, and C. Le Bris (Eds.)

Teams involved in the network:

Other Networks and International Cooperations:

1) French networks

2) European networks or international cooperations

Last update: February 4th, 2005.