SciCADE 2013
International Conference on Scientific Computation and Differential Equations
September 16-20, 2013, Valladolid (Spain)

Invited Talk

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Using Coarse Grained Models to Speed Convergence to the Minimum Energy Pathway

J. Weare, B. Qiu, S. Kale, M. Saunders, B. Roux and A. Dinner

For large complex systems interrogation of the reaction mechanism by straightforward simulation is often impossible due to the presence of a vast range of time scales. For this reason, efficient techniques that focus on discovery of the reaction pathways are important. Unfortunately in large complex systems discovery of these pathways can itself be prohibitively expensive. In this work we develop a technique for discovery of the minimum energy pathway (and other pathwise descriptions of reactions) that uses inexpensive, coarse grained models to accelerate convergence. In most practical settings the reaction pathway corresponding to the coarse grained model does not accurately describe the reaction of interest. Nevertheless, by carefully arranging the calculation, the coarse grained system can be used to accelerate convergence to the MEP of a more expensive, more accurate, model. We demonstrate the effectiveness of this approach on several test problems.

Organized by         Universidad de Valladolid     IMUVA