Royal Society of Chemistry, Faraday Discussions, (212), p. 307-330, 2018
DOI: 10.1039/c8fd00088c
Full text: Unavailable
The vast majority ofab initioexcited-state simulations are performed within semiclassical, trajectory-based approaches. Apart from the underlying electronic-structure theory, the reliability of the simulations is controlled by a selection of initial conditions for the classical trajectories. We discuss appropriate choices of initial conditions for simulations of different experimental arrangements: dynamics initiated by continuum-wave (CW) laser fields or triggered by ultrashort laser pulses.