On the importance of initial conditions for excited-state dynamics

Photodynamical simulations are increasingly used to explore photochemical mechanisms and interpret laser experiments. The vast majority of ab initio excited-state simulations are performed within semiclassical, trajectory-based approaches. Apart from underlying electronic-structure theory, the relia...

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Veröffentlicht in:	Faraday discussions 2018-12, Vol.212, p.37-33
Hauptverfasser:	Suchan, Ji í, Hollas, Daniel, Curchod, Basile F. E, Slaví ek, Petr
Format:	Artikel
Sprache:	eng
Schlagworte:	Absorption spectra Electronic structure Importance sampling Initial conditions Lasers Photodissociation Potential energy Reliability aspects Reliability engineering Simulation Structural reliability Trajectories
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