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

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

2002-06-17

arxiv.org/abs/cond-mat/0206307v1

Physics

Condensed Matter

4 pages, 3 figures, submitted to Phys. Rev. A

Scientific paper

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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