| Two methods will be presented. In the kappa-dynamics method, a trajectory from an initial state is determined by running short time dynamics from a transition state surface. I will show that for rare event systems, the escape time can be calculated from the transition state theory rate of escape for the surface and the number of sampled trajectories required to find a single reactive one. In this way, an exact state-to-state trajectory can be determined. In the second method, called the generalized solid-state nudged elastic band, minimum energy pathways are determined for solid-solid phase transitions. The algorithm treats the motion of atoms and cell degrees of freedom on equal footing so that both atom-dominated and cell-dominated mechanisms can be described in a way that is not dependent upon the choice of unit cell. |
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