Mixed quantum-classical dynamics

Mixed quantum-classical (MQC) dynamics is a class of computational theoretical chemistry methods tailored to simulate non-adiabatic (NA) processes in molecular and supramolecular chemistry. Such methods are characterized by:

  1. Propagation of nuclear dynamics through classical trajectories;
  2. Propagation of the electrons (or fast particles) through quantum methods;
  3. A feedback algorithm between the electronic and nuclear subsystems to recover nonadiabatic information.
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