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arXiv · 1606.07619

Optimal control with non-adiabatic Molecular Dynamics: application to the Coulomb explosion of Sodium clusters

Adrián Gómez Pueyo·Jorge A. Budagosky M.·Alberto Castro
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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.

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Adrián Gómez Pueyo, Jorge A. Budagosky M., Alberto Castro. 2016-06-24. Optimal control with non-adiabatic Molecular Dynamics: application to the Coulomb explosion of Sodium clusters. https://doi.org/10.1103/physreva.94.063421

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