Adaptative algorithms for computational chemistry and interactive modeling


Speciality : Mathématiques et Informatique

19/10/2012 - 14:00 Mr Maël Bosson (Université de Grenoble) Grand Amphi de l'INRIA Rhône-Alpes, Montbonnot

Keywords :
  • interavtive modeling
  • quantum chemistry
  • adaptative algorithms
  • divide-and-conquer
  • reduced basis
At the atomic scale, interactive physically-based modeling tools are more and more in demand. Unfortunately, solving the underlying physics equations at interactive rates is computationally challenging. In this dissertation, we propose new algorithms that allow for interactive modeling of chemical structures.
	We first present a modeling tool to construct structural models of hydrocarbon systems. The physically-based feedbacks are based on the Brenner potential. In order to be able to interactively edit systems containing numerous atoms, we introduce a new adaptive simulation algorithm. 
	Then, we introduce what we believe to be the first interactive quantum chemistry simulation algorithm at the Atom Superposition and Electron Delocalization Molecular Orbital (ASED-MO) level of theory. This method is based on the divide-and-conquer (D&C) approach, which we show is accurate and efficient for this non-self-consistent semi-empirical theory. 
	We then propose a novel Block-Adaptive Quantum Mechanics (BAQM) approach to interactive quantum chemistry. BAQM constrains some nuclei positions and some electronic degrees of freedom on the fly to simplify the simulation. 
	Finally, we demonstrate several applications, including one study of graphane formation, interactive simulation for education purposes, and virtual prototyping at the atomic scale, both on desktop computers and in virtual reality environments. 


  • Mr Stéphane Redon (Chargé de Recherche - INRIA )
  • Mme Brigitte Bidegaray-Fesquet (Chargé de recherche - CNRS )


  • Mr Markus Reiher (Professeur - Ecole Polytechnqiue de Zurich )
  • Mr Stephan Goedecker (Professeur - Université de Basel )


  • Mr Christian Joachim (Directeur de Recherche - CEMES )
  • Mr Joël Chevrier (Professeur - Institut Néel )