Toward an accurate and efficient semiclassical surface hopping procedure for nonadiabatic problems.
The derivation of a semiclassical surface hopping procedure from a formally exact solution of the Schrodinger equation is discussed. The fact that the derivation proceeds from an exact solution guarantees that all phase terms are completely and accurately included. Numerical evidence shows the method to be highly accurate. A Monte Carlo implementation of this method is considered, and recent work to significantly improve the statistical accuracy of the Monte Carlo approach is discussed.
Herman
Michael F
MF
Department of Chemistry, Tulane University, New Orleans, LA 70118, USA.