Surface-hopping fewest switches algorithm

Granucci, G., 8c Persico, M. (2007). Critical appraisal of the fewest switches algorithm for surface hopping. Journal of Chemical Physics, 126(13), 134114-134111. 

Figure 9. Snapshots of the phase space distribution (PSD) obtained from classical trajectory simulations based on the fewest-switches surface-hopping algorithm of a 50 K initial canonical ensemble [46], Na atoms are indicated by black circles, and F atoms are indicated by gray crosses. Dynamics on the hrst excited state starting at the Cj structure (t = 0 fs) over the structure with broken Na-Na bond t = 90 fs) and subsequently over broken ionic Na-F bond (t = 220 fs) toward the conical intersection region (t = 400 fs), Dynamics on the ground state after branching of the PSD from the hrst excited state leads to strong spatial delocalization (t = 600 fs). The C2v isomer can be identihed at 800 fs in the center-of-mass distribution. See color insert.

Recently, Shenvi [368] proposed to use the scheme of the fewest switching surface hopping algorithm along with the so-called phase-space adiabatic basis (Sec. 2.4), which diagonalize the Hamiltonian... 

Jasper, A. W., Stechmann, S. N., Truhlar, D. G. (2002). Fewest-switches with time uncertainty A modified trajectory surface-hopping algorithm with better accuracy for classically forbidden electronic transitions. Journal of Chemical Physics, 116(13), 5424-5431. 

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