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Mixed quantum-classical (MQC) dynamics is … 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.stems to recover nonadiabatic information.
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| rdfs:comment |
Mixed quantum-classical (MQC) dynamics is … 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.stems to recover nonadiabatic information.
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| rdfs:label |
Mixed quantum-classical dynamics
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