We have developed a method to study transition pathways for rare events in complex systems. The method can be used to determine rate constants for transitions between stable states by turning the calculation of reactive flux correlation functions into the computation of an isomorphic reversible work. In contrast to previous dynamical approaches, the method relies neither on prior knowledge nor on explicit specification of transition states. Rather, it provides an importance sampling from which transition states can be characterized statistically. A simple model is analyzed to illustrate the methodology.
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Research Article| February 01 1998
Transition path sampling and the calculation of rate constants
Peter G. Bolhuis;
Félix S. Csajka;
Christoph Dellago, Peter G. Bolhuis, Félix S. Csajka, David Chandler; Transition path sampling and the calculation of rate constants. J. Chem. Phys. 1 February 1998; 108 (5): 1964–1977. https://doi.org/10.1063/1.475562
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