Optimal control with non-adiabatic Molecular Dynamics: application to the Coulomb explosion of Sodium clusters
Atomic and Molecular Clusters
2017-02-27 v2 Chemical Physics
Abstract
We present an implementation of optimal control theory for the first-principles non-adiabatic 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 pulse duration, fluence, and cut-off frequency. We describe the numerical details and difficulties of the methodology.
Keywords
Cite
@article{arxiv.1606.07619,
title = {Optimal control with non-adiabatic Molecular Dynamics: application to the Coulomb explosion of Sodium clusters},
author = {Adrián Gómez Pueyo and Jorge A. Budagosky M. and Alberto Castro},
journal= {arXiv preprint arXiv:1606.07619},
year = {2017}
}
Comments
Added computations for longer pulse times in the Na2 and Na4 clusters