Abstract
An algorithm to compute classical trajectories using boundary value formulation is presented and discussed. It is based on an optimization of a functional of the complete trajectory. This functional can be the usual classical action, and is approximated by discrete and sequential sets of coordinates. In contrast to initial value formulation, the pre-specified end points of the trajectories are useful for computing rare trajectories. Each of the boundary-value trajectories ends at desired products. A difficulty in applying boundary value formulation is the high computational cost of optimizing the whole trajectory in contrast to the calculation of one temporal frame at a time in initial value formulation.
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Elber, R. (2006). Calculation of Classical Trajectories with Boundary Value Formulation. In: Ferrario, M., Ciccotti, G., Binder, K. (eds) Computer Simulations in Condensed Matter Systems: From Materials to Chemical Biology Volume 1. Lecture Notes in Physics, vol 703. Springer, Berlin, Heidelberg. https://doi.org/10.1007/3-540-35273-2_12
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DOI: https://doi.org/10.1007/3-540-35273-2_12
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