propagating the (classical!) state of the heavy particle(s) in quantum-classical dynamics models.
| computational task |
Available identifiers
MaRDI QIDQ6775500MaRDI QIDQ6775500FDOQ6775500
Note that in quantum-classical dynamics the forces acting on the heavy particles depend on the quantum state of the light particles.,
The classical trajectories can be integrated with conventional methods, as the Verlet algorithm. Such integration requires the forces acting on the nuclei. They are proportional to the gradient of the potential energy of the electronic states.
Related URL
https://en.wikipedia.org/wiki/Mixed_quantum-classical_dynamics
Further links
| Item | Property |
|---|---|
| classical time evolution | specialized by |
| fewest switches surface hopping 1 | used by |
| fewest switches surface hopping 2 | used by |
| mean-field Ehrenfest | used by |
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