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Published in

Royal Society of Chemistry, Faraday Discussions, (212), p. 307-330, 2018

DOI: 10.1039/c8fd00088c

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On the Importance of Initial Conditions for Excited-State Dynamics

Journal article published in 2018 by Jiří Suchan ORCID, Daniel Hollas ORCID, Basile F. E. Curchod ORCID, Petr Slavicek ORCID
This paper was not found in any repository, but could be made available legally by the author.
This paper was not found in any repository, but could be made available legally by the author.

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Abstract

The vast majority ofab initioexcited-state simulations are performed within semiclassical, trajectory-based approaches. Apart from the underlying electronic-structure theory, the reliability of the simulations is controlled by a selection of initial conditions for the classical trajectories. We discuss appropriate choices of initial conditions for simulations of different experimental arrangements: dynamics initiated by continuum-wave (CW) laser fields or triggered by ultrashort laser pulses.