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

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-functiona...

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Bibliographic Details
Published in:arXiv.org 2017-02
Main Authors: Adrián Gómez Pueyo, Budagosky M, Jorge A, Castro, Alberto
Format: Article
Language:English
Subjects:
Adiabatic flow
Algorithms
Clusters
Condensed matter physics
Control theory
Density functional theory
Femtosecond pulses
First principles
Fluence
Mathematical models
Molecular dynamics
Nuclei (nuclear physics)
Optimal control
Optimization
Pulse duration
Time dependence
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Summary: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.
ISSN:2331-8422
DOI:10.48550/arxiv.1606.07619