Zero-point energy constraint in quasi-classical trajectory calculations.
A method to constrain the zero-point energy in quasi-classical trajectory calculations is proposed and applied to the Henon-Heiles system. The main idea of this method is to smoothly eliminate the coupling terms in the Hamiltonian as the energy of any mode falls below a specified value.
Xie
Zhen
Z
Cherry L. Emerson Center of Scientific Computation and Department of Chemistry, Emory University, Atlanta, Georgia 30322, USA.
Bowman
Joel M
JM