engleski

What Can We Learn by Comparing Surface Hopping Algorithms?

In order to study dynamics of the reactions that involve multiple excited electronic states, it is necessary to use methods beyond the Born- Oppenheimer approximation, i.e. nonadiabatic dynamics methods. Potential energy surfaces of multiple excited states are often complicated because there are many regions where they intersect or become very close in energy so the coupling between nuclear and electronic motion is not negligible. Many different quantum and mixed classical-quantum methods for simulating nonadiabatic processes have been developed. In this presentation the focus is on Landau-Zener surface hopping algorithm which could be very computationally effective since it does not require calculation of nonadiabatic coupling terms. This method is put to the test using well- studied model system and the obtained results are compared with the results given by other nonadiabatic methods.

nonadiabatic dynamics ; surface hopping ; Landau-Zener algorithm ; excited states ; 4-N, N'-dimehylaminobenzonitrile

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