Optimal control with nonadiabatic molecular dynamics: Application to the Coulomb explosion of sodium clusters
Gómez Pueyo, A. ; Budagosky, J.A.M. ; Castro, A. (Universidad de Zaragoza)
Resumen: 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.
Idioma: Inglés
DOI: 10.1103/PhysRevA.94.063421
Año: 2016
Publicado en: Physical review. A, Atomic, molecular, and optical physics 94, 6 (2016), 063421 [10 PP.]
ISSN: 1050-2947
Factor impacto SCIMAGO: 1.482 - Atomic and Molecular Physics, and Optics (Q1)
Tipo y forma: Article (Published version)
Área (Departamento): Área Física Teórica (Dpto. Física Teórica)
You must give appropriate credit, provide a link to the license, and indicate if changes were made. You may do so in any reasonable manner, but not in any way that suggests the licensor endorses you or your use. You may not use the material for commercial purposes. If you remix, transform, or build upon the material, you may not distribute the modified material.
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Idioma: Inglés
DOI: 10.1103/PhysRevA.94.063421
Año: 2016
Publicado en: Physical review. A, Atomic, molecular, and optical physics 94, 6 (2016), 063421 [10 PP.]
ISSN: 1050-2947
Factor impacto SCIMAGO: 1.482 - Atomic and Molecular Physics, and Optics (Q1)
Tipo y forma: Article (Published version)
Área (Departamento): Área Física Teórica (Dpto. Física Teórica)
You must give appropriate credit, provide a link to the license, and indicate if changes were made. You may do so in any reasonable manner, but not in any way that suggests the licensor endorses you or your use. You may not use the material for commercial purposes. If you remix, transform, or build upon the material, you may not distribute the modified material. Exportado de SIDERAL (2020-02-21-13:18:51)
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Record created 2017-03-21, last modified 2020-02-21