Ab Initio Nonadiabatic Dynamics with Coupled Trajectories: A Rigorous Approach to Quantum (De)Coherence.

@article{Min2017AbIN,
  title={Ab Initio Nonadiabatic Dynamics with Coupled Trajectories: A Rigorous Approach to Quantum (De)Coherence.},
  author={Seung Kyu Min and Federica Agostini and Ivano Tavernelli and Eberhard K. U. Gross},
  journal={The journal of physical chemistry letters},
  year={2017},
  volume={8 13},
  pages={
          3048-3055
        }
}
We report the first nonadiabatic molecular dynamics study based on the exact factorization of the electron-nuclear wave function. Our approach (a coupled-trajectory mixed quantum-classical, CT-MQC, scheme) is based on the quantum-classical limit derived from systematic and controlled approximations to the full quantum-mechanical problem formulated in the exact-factorization framework. Its strength is the ability to correctly capture quantum (de)coherence effects in a trajectory-based approach… CONTINUE READING
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