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Excited states dynamics in time-dependent density functional theory

High-field molecular dissociation and harmonic generation

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Abstract.

We present numerical simulations of femtosecond laser induced dynamics of some selected simple molecules -- hydrogen, singly ionized sodium dimer, singly ionized helium trimer and lithium cyanide. The simulations were performed within 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 are treated classically. This TDDFT-based method is reliable, scalable, and extensible to other phenomena such as photoisomerization, molecular transport and chemical reactivity.

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Authors and Affiliations

  1. Departamento de Física Teórica, Universidad de Valladolid, 47011, Valladolid, Spain

    A. Castro & J. A. Alonso

  2. Donostia International Physics Centre (DIPC), 20018, San Sebastián, Spain

    A. Castro, M. A. L. Marques, J. A. Alonso & A. Rubio

  3. Physics Department and Institute for Nuclear Theory, University of Washington, WA 98195, Seattle, USA

    A. Castro & G. F. Bertsch

  4. Institut für Theoretische Physik, Freie Universität Berlin, 14175, Berlin, Germany

    M. A. L. Marques

  5. Departamento de Física de Materiales and Centro Mixto CSIC-UPV/EHU, Facultad de Químicas, Universidad del País Vasco, 20018, San Sebastián, Spain

    M. A. L. Marques & A. Rubio

Authors
  1. A. Castro
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  2. M. A. L. Marques
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  3. J. A. Alonso
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  4. G. F. Bertsch
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  5. A. Rubio
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Corresponding author

Correspondence to A. Castro.

Additional information

Received: 15 October 2003

PACS:

33.80.Gj Diffuse spectra; predissociation, photodissociation - 33.80.Wz Other multiphoton processes

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Castro, A., Marques, M.A.L., Alonso, J.A. et al. Excited states dynamics in time-dependent density functional theory. Eur. Phys. J. D 28, 211–218 (2004). https://doi.org/10.1140/epjd/e2003-00306-3

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