A walk through the approximations of <i>ab initio</i> multiple spawning
A walk through the approximations of <i>ab initio</i> multiple spawning
Full Multiple Spawning offers an in principle exact framework for excited-state dynamics, where nuclear wavefunctions in different electronic states are represented by a set of coupled trajectory basis functions that follow classical trajectories. The couplings between trajectory basis functions can be approximated to treat molecular systems, leading to the Ab …