Methods for molecular dynamics with nonadiabatic transitions
Methods for molecular dynamics with nonadiabatic transitions
We show how the dynamically nonlocal formulation of classical nuclear motion in the presence of quantal electronic transitions presented many years ago by P. Pechukas [Phys. Rev. 181, 166 (1969); 181, 174 (1969)] can be localized in time using time dependent perturbation theory to give an impulsive force which acts …