We use the spin-boson model as a benchmark for our augmented fewest switches surface hopping algorithm (A-FSSH), which adds decoherence to Tully's fewest switches surface hopping (FSSH).  FSSH recovers the inverted regime, but cannot recover the correct scaling with diabatic coupling (quadratic).  A-FSSH recovers both the inverted regime and the correct scaling with diabatic coupling.  We consider both single and multidimensional surfaces with and without Duschinsky rotations.

Solving the decoherence problem in mixed quantum-classical dynamics: Recovering Marcus theory with a Tully-style surface hopping method

244th National Meeting (2012)

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