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physics.chem-ph2026
Nonadiabatic Quantum Dynamics of Hexatriene via the Extended Hubbard-Peierls Model and Time-Dependent DMRG
Timothy N. Georges, Darren J. Valentine, William Barford
Propagating the electronic and nuclear degrees of freedom of a molecule simultaneously is a challenging task, because the number of vibronic states grows exponentially with system…
physics.chem-ph2026
Triplet-Pair Character of the Dark State of Polyenes
Alexandru G. Ichert, William Barford
We define and calculate the triplet-pair population of the dark state in polyenes, as predicted by the -electron Pariser-Parr-Pople (PPP) model, for chains of 8 to 14 C…