A study of the decoherence correction derived from the exact\n factorization approach for non-adiabatic dynamics

We present a detailed study of the decoherence correction to surface-hopping\nthat was recently derived from the exact factorization approach. Ab initio\nmultiple spawning calculations that use the same initial conditions and same\nelectronic structure method are used as a reference for three molecules:\nethylene, methaniminium cation, and fulvene, for which non-adiabatic dynamics\nfollows a photo-excitation. A comparison with the Granucci-Persico energy-based\ndecoherence correction, and the augmented fewest-switches surface-hopping\nscheme shows that the three decoherence-corrected methods operate on individual\ntrajectories in a qualitatively different way, but results averaged over\ntrajectories are similar for these systems.\n