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Calculation of Classical Trajectories with Boundary Value Formulation

  • R. Elber
Chapter
  • 3.1k Downloads
Part of the Lecture Notes in Physics book series (LNP, volume 703)

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.

Keywords

Target Function Slow Mode Classical Trajectory Large Time Step Minimum Energy Path 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Springer 2006

Authors and Affiliations

  • R. Elber
    • 1
  1. 1.Department of Computer ScienceCornell UniversityIthaca

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