Dual Grid Methods for Finding the Reaction Path on Reduced Potential Energy Surfaces

Two new algorithms are presented for determining the minimum energy reaction path (MEP) on the reduced potential energy surface (RPES) starting with only the reactant. These approaches are based on concepts from the fast marching method (FMM), which expands points outward as a wavefront on a multidimensional grid from the reactant until the product is reached. The MEP is then traced backward to the reactant. Since the number of possible grid …