A scalable parallel algorithm is proposed for carrying out molecular dynamics with quantum transitions. The inclusion of quantum transitions in molecular dynamics implies that one must solve the Schrodinger equation for the electronic degrees of freedom along the trajectory of the classical nuclei. The calculation of forces on the classical nuclei is complicated by the lack of specific analytic expressions for derivatives of the basis state expansion coefficients for each adiabatic wavefunction. The problem can be solved through the use of perturbation theory, however the resulting equations must be solved iteratively. This iterative calculation, and subsequent calculation of forces and wavefunction derivatives can be done in parallel for each classical coordinate. The application of the algorithm to a specific chemical system and electronic structure method is outlined. Given the large number of chemical and physical phenomena that exhibit nonadiabatic effects, the algorithm outlined here should be widely applicable. This proposal represents the first instance of the application of parallel computers to nonadiabatic dynamics.
