Well defined and accurate semiclassical surface hopping<br/><br/>propagators and wave functions

Friday, January 16, 2009 - 11:40am - 12:10pm
EE/CS 3-180
Michael Herman (Tulane University)
The form of accurate semiclassical surface hopping propagators and wave
functions for processes involving more than one electronic quantum state
is discussed. It is shown that conditions, which define the required
non-classical events along trajectories, can be derived from the
Schrödinger equation. These conditions also uniquely specify the
direction of the momentum change accompanying the energy conserving hops
between electronic energy surfaces and the amplitudes associated with
these hops. Transition probabilities obtained from surface hopping
calculations on model systems are presented for classically allowed and
classically forbidden transitions, and these results are compared with
exact quantum calculations.
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