Interpolating moving least-squares methods for fitting potential energy surfaces: applications to classical dynamics calculations.
As a continuation of our efforts to develop efficient and accurate interpolating moving least-squares (IMLS) methods for generating potential energy surfaces, we carry out classical trajectories and compute kinetics properties on higher degree IMLS surfaces. In this study, we have investigated the choice of coordinate system, the range of points (i.e., the cutoff radius) used in fitting, and strategies for selections of data points and basis elements. We illustrate and test the method by applying it to hydrogen peroxide (HOOH). In particular, reaction rates for the O-O bond breaking in HOOH are calculated on fitted surfaces using the classical trajectory approach to test the accuracy of the IMLS method for providing potentials for dynamics calculations.
Guo
Yin
Y
Department of Chemistry, Oklahoma State University, Stillwater, Oklahoma 74078, USA.
Kawano
Akio
A
Thompson
Donald L
DL
Wagner
Albert F
AF
Minkoff
Michael
M