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Nonadiabatic Quantum Dynamics of Hexatriene via the Extended Hubbard-Peierls Model and Time-Dependent DMRG

Georges, Timothy N. et al.
arXiv (All) · Papers
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chemical-physics
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 size. We use the adaptive time-dependent density matrix renormalization group to perform simulations of the extended Hub
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