Functional Tensor-Train Chebyshev Method for Multidimensional Quantum Dynamics Simulations
Micheline B. Soley, Paul Bergold, Alex Gorodetsky, Víctor S. Batista
Abstract
Methods for efficient simulations of multidimensional quantum dynamics are essential for theoretical studies of chemical systems where quantum effects are important, such as those involving rearrangements of protons or electronic configurations. Here, we introduce the functional tensor-train Chebyshev (FTTC) method for rigorous nuclear quantum dynamics simulations. FTTC is essentially the Chebyshev propagation scheme applied to the initial state represented in a continuous analogue tensor-train format. We demonstrate the capabilities of FTTC as applied to simulations of proton quantum dynamics in a 50-dimensional model of hydrogen-bonded DNA base pairs.
Topics & Concepts
Tensor (intrinsic definition)Chebyshev filterDynamics (music)QuantumQuantum dynamicsChebyshev polynomialsProtonScheme (mathematics)Computer scienceStatistical physicsPhysicsQuantum mechanicsMathematicsMathematical analysisPure mathematicsAcousticsComputer visionTensor decomposition and applicationsAdvanced NMR Techniques and ApplicationsQuantum many-body systems