Optimal control with nonadiabatic molecular dynamics: Application to the Coulomb explosion of Sodium clusters

"Optimal control with nonadiabatic molecular dynamics: Application to the Coulomb explosion of Sodium clusters", Adrián Gómez Pueyo, Jorge A. Budagosky M., and Alberto Castro, Physical Review A 94, 063421 (2016)

We present an implementation of optimal control theory for the first-principles nonadiabatic Ehrenfest molecular dynamics model, which describes a condensed matter system by considering classical point-particle nuclei, and quantum electrons, handled in our case with time-dependent density-functional theory. The scheme is demonstrated by optimizing the Coulomb explosion of small sodium clusters: the algorithm is set to find the optimal femtosecond laser pulses that disintegrate the clusters, for a given total duration, fluence, and cutoff frequency. We describe the numerical details and difficulties of the method.

We present an implementation of optimal control theory for the first-principles nonadiabatic Ehrenfest molecular dynamics model, which describes a condensed matter system by considering classical point-particle nuclei, and quantum electrons, handled in our case with time-dependent density-functional theory. The scheme is demonstrated by optimizing the Coulomb explosion of small sodium clusters: the algorithm is set to find the optimal femtosecond laser pulses that disintegrate the clusters, for a given total duration, fluence, and cutoff frequency. We describe the numerical details and difficulties of the method.