System functions and computational details

We build a one-dimensional model system in a similar manner to the work of SHEEP [133], in which one diabatic state couples with the other densely packed states, while the couphng among the latter are neglected. The model 

To be self-contained as much as possible we here make a very brief review of our practice in the application of the FSSH scheme A diabatic representation is used for the dynamics of electron wavefunction. The electron wavefunction is propagated coherently on a reference nuclear trajectory throughout the dynamics. The part of density matrix created by the wave-function is utilized to determine the probability for an otherwise classically continuous path to hop from one PES to another within every time interval [t, t + At]. To be more precise, the switching probability is given as 

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