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Planck Institute for the Structure and Dynamics of Matter, University of Bristol
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Trivial crossings, a notorious FSSH bottleneck, are finally tamed by a hopping scheme that guarantees wavefunction consistency across any time step.
Blind predictions of cyclobutanone photochemistry reveal that nonadiabatic molecular dynamics can qualitatively capture experimental results, but the accuracy of underlying electronic structure calculations remains a key bottleneck.