| computational task |
Available identifiers
MaRDI QIDQ6775501MaRDI QIDQ6775501FDOQ6775501
If the classical kinetic energy can afford the energy cost of the quantum transition, the nuclei switch simultaneously to the new PES. The nuclear positions are kept unchanged and the nuclear velocities are adjusted along the direction of the nonadiabatic (NA) coupling vector to conserve total energy. Otherwise, the surface hop is rejected. This procedure is essential to achieve Boltzmann quantum state populations and detailed balance between hops up and down in energy.
| Computational Task | Algorithmic Task |
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Further links
| Item | Property |
|---|---|
| fewest switches surface hopping 1 | used by |
| fewest switches surface hopping 2 | used by |
Edit heavy particle velocity adjustment item
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