heavy particle velocity adjustment (Q6775501)
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adjusting heavy particle(s) velocity upon nonadiabatic transitions in quantum-classical dynamics
| Language | Label | Description | Also known as |
|---|---|---|---|
| default for all languages | No label defined |
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| English | heavy particle velocity adjustment |
adjusting heavy particle(s) velocity upon nonadiabatic transitions in quantum-classical dynamics |
Statements
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.
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