We will describe a new algorithm, 'Augmented Fewest Switches Surface Hopping,' for correcting the well-known overcoherence problem in traditional FSSH, and thus allow wave packets on different surfaces to separate naturally subject to different forces. The algorithm is general, and we present results on calculations using more than two electronic states and with multiple nuclear dimensions. We will show that, in almost call cases, FSSH dynamics can be spurious when particles encounter regions of derivative coupling more than one time, while these problems can be mostly corrected by applying the A-FSSH scheme.

Parameter-free ways to understand decoherence in multiple electronic and nuclear dimensions

243rd National Meeting (2012)

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