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

Invited Talk

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A meshfree discretization of optimal control problems with applications in Molecular Dynamics

R. Banisch and C. Hartmann

Rare but important transition events between long lived states are a key feature of many molecular systems. In many cases the computation of rare event statistics by direct molecular dynamics (MD) simulations is infeasible even on the most powerful computers because of the immensely long simulation timescales needed. Recently a technique for spatial discretization of the molecular state space designed to help overcome such problems, so-called Markov State Models (MSMs), has attracted a lot of attention. We introduce a novel approach to using MSMs for the efficient solution of optimal control problems that appear in Molecular Dynamics applications where one desires to optimize molecular properties by means of external controls. The discretization is both meshfree and structure-preserving. It will be illustrated with some numerical examples.

Organized by         Universidad de Valladolid     IMUVA