Chemical Physics Letters, Vol.699, 155-161, 2018
On the fly quantum dynamics of electronic and nuclear wave packets
Multielectronic states quantum dynamics on a grid is described in a manner motivated by on the fly classical trajectory computations. Non stationary electronic states are prepared by a few cycle laser pulse. The nuclei respond and begin moving. We solve the time dependent Schrodinger equation for the electronic and nuclear dynamics for excitation from the ground electronic state. A satisfactory accuracy is possible using a localized description on a discrete grid. This enables computing on the fly for both the nuclear and electronic dynamics including non-adiabatic couplings. Attosecond dynamics in LiH is used as an example. (C) 2018 Elsevier B.V. All rights reserved.
Keywords:Post Born-Oppenheimer;Grid computations;Discrete variable representations;Non-adiabatic coupling;Finite difference approximations