Using redundant coordinates to represent potential energy surfaces with lower-dimensional functions.
We propose a method for fitting potential energy surfaces with a sum of component functions of lower dimensionality. This form facilitates quantum dynamics calculations. We show that it is possible to reduce the dimensionality of the component functions by introducing new and redundant coordinates obtained with linear transformations. The transformations are obtained from a neural network. Different coordinates are used for different component functions and the new coordinates are determined as the potential is fitted. The quality of the fits and the generality of the method are illustrated by fitting reference potential surfaces of hydrogen peroxide and of the reaction OH+H(2)-->H(2)O+H.
Manzhos
Sergei
S
Département de Chimie, Université de Montréal, CP 6128, succursale Centre-ville, Montréal (Québec) H3C 3J7, Canada. sergei.manzhos@umontreal.ca
Carrington
Tucker
T