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

posted Jun 22, 2017, 5:48 PM by 민승규
Realistic applications of coupled-trajectory mixed quantum-classical (CT-MQC) dynamics has been published to J. Phys. Chem. Lett. recently. This paper provides the first implementation of CT-MQC approach for a realistic molecule. Quantum-like trajectories provide more accurate description of quantum coherence in excited state molecular dynamics.