Abstract:We consider non-adiabatic transitions in multiple dimensions, which occur when the Born-Oppenheimer approximation breaks down. We present a general, multi-dimensional algorithm which can be used to accurately and efficiently compute the transmitted wavepacket at an avoided crossing. The algorithm requires only one-level Born-Oppenheimer dynamics and local knowledge of the potential surfaces. Crucially, in contrast to standard methods in the literature, we compute the whole wavepacket, including its phase, rath… Show more
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