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We develop a powerful tree tensor network states method that is capable ofsimulating exciton-phonon quantum dynamics of larger molecular complexes andopen quantum systems with multiple bosonic environments. We interface thismethod with ab initio density functional theory to study singlet excitonfission (SF) in a pentacene dimer. With access to the full vibronic many-bodywave function, we track and assign the contributions of different symmetryclasses of vibrations to SF and derive energy surfaces, enabling us to dissect,understand, and describe the strongly coupled electronic and vibrationaldynamics, relaxation, and reduced state cooling. This directly exposes the richpossibilities of exploiting the functional interplay of molecular symmetry,electronic structure and vibrational dynamics in SF material design. Thedescribed method can be similarly applied to other complex (bio-) molecularsystems, characterised by a rich manifold of electronic states and vibroniccoupling driving non-adiabatic dynamics.

Multi-dimensional Tensor Network Simulation of Open Quantum Dynamics in Singlet Fission