Our paper “Strong Influence of Decoherence Corrections and Momentum Rescaling in Surface Hopping Dynamics of Transition Metal Complexes” was just accepted in JCTC. In this work we investigated the reliability of the surface hopping method in the case of a transition metal complex described using a linear vibronic coupling model. We found that various seemingly unimportant parameters can have a strong influence on the results.
The main conclusions were:
- The mode of momentum rescaling can have a big effect on the distribution of the population between the states, and this effect is traced back to frustrated hops.
- The question of whether or not part of the momentum is reversed after a frustrated hop has a non-negligible impact.
- Decoherence corrections are important but the ones evaluated were not completely satisfactory.
- Also the interpretation of the results (quantum amplitudes vs classical populations) has a non-negligible influence.