Continuous surface switching: An improved time-dependent self-consistent-field method for nonadiabatic dynamics

A variant of the time-dependent self-consistent-field method is presented for electronically nonadiabatic collisions. Called continuous surface switching, the algorithm involves a self-consistent potential trajectory surface switching approach that combines the advantages of the trajectory surface hopping approach and the Ehrenfest classical path self-consistent potential approach without their relative disadvantages. The method is illustrated for three multidimensional cases by quantum mechanical scattering calculations by a linear algebraic variational method.