« 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)

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

Lecture notes are now available !

• O. Atabek, Quantum molecular dynamics : from simulation to control (pdf).
• G. Zérah, Molecular dynamics (ppt).
• P. Chartier, Invariant preserving algorithms : an algebraic approach (pdf).
• M. Schoenauer, Variable selection (pdf).
• M. Mirrahimi, Control and identification of some quantum systems (pdf).
• E. Cancès, Electronic structure computations (pdf) and François Lodier, The ASPIC code (ppt).
• M. Caffarel, Quantum Monte Carlo methods for electronic structure computations (pdf).

Scientific Fields :

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

• Quantum Chemistry
  
  
• Laser Control of Chemical Reactions
  
  
• Molecular Dynamics
  
  
• Multiscale Methods
  
  

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:

• CERMICS, ENPC – Molecular simulation team (Eric Cancès)
  
  
• Laboratoire Jacques-Louis LIONS, Université Paris VI (Yves Achdou)
  
  
• Molecular Photo-physic Laboratory, Université Paris Sud Orsay (Osman Atabek)
  
  
• System and Control Center, Ecole des Mines de Paris (Pierre Rouchon)
  
  
• Physics of Condensed Matter Unit, CEA-DAM, Ile de France (Gilles Zérah)
  
  
• Theoretical Chemistry Laboratory, Université Paris VI (Andreas Savin)
  
  
• TAO Project, INRIA (Marc Schoenauer)
  
  
• IPSO Project, Inria Rennes (Philippe Chartier)
  
  

Other Networks and International Cooperations:

1) French networks

• MICMAC project (INRIA)
• ACI Molecular Simulations (Funded by the french Ministry of Research)
• ARC Prestissimo
• GDR Density Functional Theory
• GDR Interactions de particules

2) European networks or international cooperations

• MULTIMAT, european network for multiscale modeling and material characterization in phase transitions
• HYKE ( Hyperbolic and kinetic equations: Asymptotis, numerics, Applications)
• PICS (International Program for Scientific Cooperation) Herschel Rabitz (Princeton University).

Last update: February 4th, 2005.