Alexey Sergeev and Michael F. Herman
The behavior of an initial value representation surface hopping wave function is examined. Since this method is an initial value representation for the semiclassical solution of the time independent Schrodinger equation for nonadiabatic problems, it has computational advantages over the primitive surface hopping wave function. The primitive wave function has been shown to provide transition probabilities that accurately compare with quantum results for model problems. The analysis presented in the work shows that the multi-state initial value representation surface hopping wave function should approach the primitive result in asymptotic regions and provide transition probabilities with the same level of accuracy for scattering problems as the primitive method.
Text of the paper: PDF format. Figures: 1, 2, 3, 4.
The journal article.
Results of work in Tulane University
Designed by A. Sergeev.