Mignolet, Benoit and Curchod, Basile F. E. and Martínez, Todd J. (2016) 'Communication : XFAIMS—eXternal Field Ab Initio Multiple Spawning for electron-nuclear dynamics triggered by short laser pulses.', Journal of chemical physics., 145 (19). p. 191104.
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).
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|Publisher Web site:||https://doi.org/10.1063/1.4967761|
|Publisher 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|
|Date accepted:||01 November 2016|
|Date deposited:||08 December 2017|
|Date of first online publication:||16 November 2016|
|Date first made open access:||No date available|
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