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

Alberto Castro·M. A. L. Marques·Julio A. Alonso·George F. Bertsch·Angel Rubio
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Abstract

We 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.

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Alberto Castro, M. A. L. Marques, Julio A. Alonso, George F. Bertsch, Angel Rubio. 2002-06-17. Excited states dynamics in time-dependent density functional theory: high-field molecular dissociation and harmonic generation. https://arxiv.org/abs/cond-mat/0206307

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