Skip to main content

Research Repository

Advanced Search

Communication: XFAIMS—eXternal Field Ab Initio Multiple Spawning for electron-nuclear dynamics triggered by short laser pulses

Mignolet, Benoit; Curchod, Basile F.E.; Martínez, Todd J.

Communication: XFAIMS—eXternal Field Ab Initio Multiple Spawning for electron-nuclear dynamics triggered by short laser pulses Thumbnail


Authors

Benoit Mignolet

Todd J. Martínez



Abstract

Attoscience is an emerging field where attosecond pulses or few cycle IR pulses are used to pump and probe the correlated electron-nuclear motion of molecules. We present the trajectory-guided eXternal Field Ab Initio Multiple Spawning (XFAIMS) method that models such experiments “on-the-fly,” from laser pulse excitation to fragmentation or nonadiabatic relaxation to the ground electronic state. For the photoexcitation of the LiH molecule, we show that XFAIMS gives results in close agreement with numerically exact quantum dynamics simulations, both for atto- and femtosecond laser pulses. We then show the ability of XFAIMS to model the dynamics in polyatomic molecules by studying the effect of nuclear motion on the photoexcitation of a sulfine (H2CSO).

Citation

Mignolet, B., Curchod, B. F., & Martínez, T. J. (2016). Communication: XFAIMS—eXternal Field Ab Initio Multiple Spawning for electron-nuclear dynamics triggered by short laser pulses. The Journal of Chemical Physics, 145(19), Article 191104. https://doi.org/10.1063/1.4967761

Journal Article Type Article
Acceptance Date Nov 1, 2016
Online Publication Date Nov 16, 2016
Publication Date Nov 16, 2016
Deposit Date Nov 6, 2017
Publicly Available Date Mar 28, 2024
Journal Journal of Chemical Physics
Print ISSN 0021-9606
Electronic ISSN 1089-7690
Publisher American Institute of Physics
Peer Reviewed Peer Reviewed
Volume 145
Issue 19
Article Number 191104
DOI https://doi.org/10.1063/1.4967761

Files

Accepted Journal Article (1.7 Mb)
PDF

Copyright Statement
© 2016 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in The Journal of Chemical Physics 145, 191104 (2016) and may be found at https://doi.org/10.1063/1.4967761





You might also like



Downloadable Citations