Static Coherent States Method: One- and Two-Electron Laser-Induced Systems with Classical Nuclear Dynamics.

Featured Application: We present a new computational method that can be used to investigate the quantum dynamics of one- or two-electron systems during interaction with an ultrashort laser pulse, including nuclear dynamics. The inclusion of both electronic and nuclear degrees of freedom allows for a description of a wide range of processes, including charge migration during the nuclear dissociation process. In this report, we introduce the static coherent states (SCS) method for investigating quantum electron dynamics in a one- or two-electron laser-induced system. The SCS method solves the time-dependent Schrödinger equation (TDSE) both in imaginary and real times on the basis of a static grid of coherent states (CSs). Moreover, we consider classical dynamics for the nuclei by solving their Newtonian equations of motion. By implementing classical nuclear dynamics, we compute the electronic-state potential energy curves of H 2 + in the absence and presence of an ultra-short intense laser field. We used this method to investigate charge migration in H 2 + . In particular, we found that the charge migration time increased exponentially with inter-nuclear distance. We also observed substantial charge localization for sufficiently long molecular bonds. [ABSTRACT FROM AUTHOR]