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Methods for efficient simulations of multidimensional quantum dynamics areessential for theoretical studies of chemical systems where quantum effects areimportant, such as those involving rearrangements of protons or electronicconfigurations. Here, we introduce the functional tensor-train Chebyshev (FTTC)method for rigorous nuclear quantum dynamics simulations. FTTC is essentiallythe Chebyshev propagation scheme applied to the initial state, represented incontinuous analogue tensor-train format. We demonstrate the capabilities ofFTTC as applied to simulations of proton quantum dynamics in a 50-dimensionalmodel of hydrogen-bonded DNA base pairs.

Functional Tensor-Train Chebyshev Method for Multidimensional Quantum Dynamics Simulations