Multiscale Modeling.

Teams primarily involved:

• CERMICS, ENPC – Molecular simulation team (Eric Cancès)
  
  
• Laboratoire Jacques-Louis LIONS, Université Paris VI (Yves Achdou)
  
  

Even if it is clear that quantum models are interesting on their own, they are also commonly used to calibrate or estimate parameters in coarser models. This can be done in a “sequential” or “parallel” way:

• “Sequential” way hints at situation where the quantum chemistry computations guide the initial choice of parameters, such as the constants arising in intermolecular forces used in Molecular Dynamics computations, or for pseudo-potentials in solid phases.
  
  
• “Parallel” hints at situations when computations at different scales are treated at the same time through coupled models. An example are QM/MM/CM couplings (Quantum Mechanics/Molecular Mechanics/Continuum Models). An interesting question is how to link rigorously (or, at least, in a consistent way) the different models, and how to remain adaptable (that is, to update the method locally used when the physical situation asks for it!). Studies are in progress for the Quasi continuum method (Michael Ortiz, Caltech) through a collaboration between Xavier Blanc, Yvon Maday (Jacques-Louis Lions Laboratory), Frédéric Legoll and Claude Le Bris (CERMICS).
  
  
  

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