Mixed quantum classical steps: a DVR hopping method

Abstract

A new method that allows mixing of a quantum and a classical description in a system where the quantum dynamics involves both bound and continuum states is presented. The description of the quantum degrees of freedom is based on a discrete variable representation (DVR), and the coupling with the classical degrees of freedom follows the surface hopping method using the fewest switches algorithm developed by Tully¹⁰ (J. C. Tully, J. Chem. Phys., 1990, 93, 1061). The method is applied to the simple model of a quantum particle (wave packet) colliding with a "classical" particle adsorbed on a solid surface, which has been studied by other methods