A Hamilton–Jacobi type equation for computing minimum potential energy paths

A new method for computing minimum-energy reaction paths is presented. Unlike existing approaches (e.g. intrinsic reaction coordinate methods), our approach works for any reactant configuration: the structure of the transition state, reactive intermediates and product will be determined by the algorithm, and so need not be known beforehand. The method we have developed is based on solving a Hamilton–Jacobi type equation. Specifically, we …