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

2002/06/17 by Alberto Castro, Miguel A. L. Marques, Castro, Alberto +12 · 1 citation
Chemistry · Physics and Astronomy · #Condensed Matter (cond-mat) #FOS: Physical sciences #Laser-Matter Interactions and Applications #Mass Spectrometry Techniques and Applications #Spectroscopy and Quantum Chemical Studies #cond-mat

paper · pdf · doi:10.48550/arxiv.cond-mat/0206307

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

arxiv created 2002/06/17 · openalex publication_date 2002/06/17 · arxiv updated 2009/11/30 · openalex created_date 2022/09/01 · openalex updated_date 2026/07/28

Abstract

We present a theoretical description of femtosecond laser induced dynamics of\nthe hydrogen molecule and of singly ionised sodium dimers, based on a\nreal-space, real-time, implementation of time-dependent density functional\ntheory (TDDFT). High harmonic generation, Coulomb explosion and laser induced\nphoto-dissociation are observed. The scheme also describes non-adiabatic\neffects, such as the appearance of even harmonics for homopolar but\nisotopically asymmetric dimers, even if the ions were treated classically. This\nTDDFT-based method is reliable, scalable, and extensible to other phenomena\nsuch as photoisomerization, molecular transport and chemical reactivity.\n

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