In this talk, I will discuss a recent advance in surface hopping which improves the propagation of the electronic wavefunction.  A simple correction has been introduced which leads to substantial gains in algorithmic accuracy despite absolutely no increase in computational cost.  The phase-corrected version of traditional surface hopping is applied to the standard Tully model problems as well as to more complex two-dimensional models.  This modication can be easily included in more sophisticated algorithms to capture the effects of decoherence.

Phase-corrected surface hopping: Correcting the phase evolution of the electronic wavefunction

243rd National Meeting (2012)

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