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

Authors: A. Castro, M.A.L. Marques, J. A. Alonso, G. F. Bertsch, and A. Rubio

Ref.: Eur. Phys. J. D 28, 211-218 (2004)

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.

Citations: 115 (Google scholar)

DOI: 10.1140/epjd/e2003-00306-3

URL: arxiv.org

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Bibtex:

@article{Castro_2004,
	doi = {10.1140/epjd/e2003-00306-3},
	url = {https://doi.org/10.1140%2Fepjd%2Fe2003-00306-3},
	year = 2004,
	month = {feb},
	publisher = {Springer Science and Business Media {LLC}},
	volume = {28},
	number = {2},
	pages = {211--218},
	author = {A. Castro and M. A. L. Marques and J. A. Alonso and G. F. Bertsch and A. Rubio},
	title = {Excited states dynamics in time-dependent density functional theory},
	journal = {The European Physical Journal D - Atomic, Molecular and Optical Physics}
}