Excited states dynamics in time-dependent density functional theory: high-field molecular dissociation and harmonic generation

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dc.creatorCastro, Alberto
dc.creatorMarques, M. A. L.
dc.creatorAlonso, Julio A.
dc.creatorBertsch, George F.
dc.creatorRubio, Angel
dc.date2002-06-17
dc.date.accessioned2026-07-07T02:45:52Z
dc.date.available2026-07-07T02:45:52Z
dc.descriptionWe present a theoretical description of femtosecond laser induced dynamics of the hydrogen molecule and of singly ionised sodium dimers, based on a real-space, real-time, implementation of time-dependent density functional theory (TDDFT). High harmonic generation, Coulomb explosion and laser induced photo-dissociation are observed. The scheme also describes non-adiabatic effects, such as the appearance of even harmonics for homopolar but isotopically asymmetric dimers, even if the ions were treated classically. This TDDFT-based method is reliable, scalable, and extensible to other phenomena such as photoisomerization, molecular transport and chemical reactivity.
dc.description4 pages, 3 figures, submitted to Phys. Rev. A
dc.identifierhttps://arxiv.org/abs/cond-mat/0206307
dc.identifierhttp://arxiv.org/abs/cond-mat/0206307
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/19461
dc.subjectCondensed Matter
dc.titleExcited states dynamics in time-dependent density functional theory: high-field molecular dissociation and harmonic generation
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