One of the most stimulating talks I heard last week in Telluride was by Joe Subotnik. He gave a nice review of this problem and the "Tully problems" used as a benchmark.
Strategies for treating the problem with increasing sophistication (and computational cost) are something like:
- Ehrenfest mean-field dynamics
- Surface hopping
- Ehrenfest + decoherence (Prezhdo, Rossky, Schwartz...)
- Semi-classical dynamics (Miller–Meyer–Stock–Thoss formalism)
- Partial Wigner transforms (Kapral)
- Multiple spawning
- Full nuclear quantum dynamics
A recent J. Chem. Phys. paper by Joe also gives a good overview. This is all stuff I need to get a better handle on ....
If you want to start a schedule of reading & discussion for a series of dynamics papers, I'd be on board.
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