Excited states dynamics in time-dependent density functional theory: high-field molecular dissociation and harmonic generation
Condensed Matter
2007-05-23 v1
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.
Keywords
Cite
@article{arxiv.cond-mat/0206307,
title = {Excited states dynamics in time-dependent density functional theory: high-field molecular dissociation and harmonic generation},
author = {Alberto Castro and M. A. L. Marques and Julio A. Alonso and George F. Bertsch and Angel Rubio},
journal= {arXiv preprint arXiv:cond-mat/0206307},
year = {2007}
}
Comments
4 pages, 3 figures, submitted to Phys. Rev. A