Surface-hopping ensembles and approximations
Research context
postgraduate concept · conditional · As of 2026-10-10
Fewest-switches surface hopping propagates classical nuclear trajectories on individual electronic surfaces with stochastic electronic transitions.
Key knowledge
Fewest-switches surface hopping propagates classical nuclear trajectories on individual electronic surfaces with stochastic electronic transitions. Ensemble statistics estimate branching within the model; initial distributions, couplings, frustrated hops and coherence treatment affect predicted observables.
Conditions and scope
- It is a mixed quantum–classical approximation, not exact nuclear quantum dynamics; validate populations and conserved quantities under the chosen implementation.
Sources · 2
References
Sources retain their recorded scope. A source link alone does not establish verification of every statement.
Evidence and review
Q-Chem 7.0: Fewest switches surface hopping: Section 9.9.7: classical trajectories, stochastic hops and ensembles (relevant full-text sections); Q-Chem 7.0: Nonadiabatic couplings and conical intersections: Section 9.8.1: derivative coupling and gradient-difference vectors (relevant full-text sections)
2026-10-10 · Bounded author source inspection of surface-hopping ensembles and approximations, including the stated conditions; independent branch review is recorded separately.
Entry details
Permanent link to this entry ↗- Record identity
- res-chem-surface-hopping
- Revision
- research.1
- Structured reference record
- Postgraduate & research reference