Adaptive algorithms for computational chemistry and interactive modeling

Maël Bosson 1, 2
1 NANO-D - Algorithms for Modeling and Simulation of Nanosystems
Inria Grenoble - Rhône-Alpes, LJK - Laboratoire Jean Kuntzmann, INPG - Institut National Polytechnique de Grenoble
Abstract : 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.
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Maël Bosson. Adaptive algorithms for computational chemistry and interactive modeling. Other [cs.OH]. Université de Grenoble, 2012. English. ⟨NNT : 2012GRENM089⟩. ⟨tel-00846458⟩

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