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• W2006469785 abstract "We implemented a method for the treatment of field induced transitions in trajectory surface hopping simulations, in the framework of the local diabatization scheme, especially suited for on-the-fly dynamics. The method is applied to a simple one-dimensional model with an avoided crossing and compared with quantum wavepacket dynamics. The results show the importance of introducing a proper decoherence correction to surface hopping, in order to obtain meaningful results. Also the energy conservation policy of standard surface hopping must be revised: in fact, the quantum wavepacket energetics is well reproduced if energy absorption/emission is allowed for in the hops determined by radiation-molecule coupling. To our knowledge, this is the first time the issues of decoherence and energy conservation have been analyzed in depth to devise a mixed quantum-classical method for dynamics with molecule-field interactions." @default.
• W2006469785 created "2016-06-24" @default.
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• W2006469785 date "2014-01-28" @default.
• W2006469785 modified "2023-10-01" @default.
• W2006469785 title "Interplay of radiative and nonradiative transitions in surface hopping with radiation-molecule interactions" @default.
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• W2006469785 doi "https://doi.org/10.1063/1.4862738" @default.
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