Yale Quantum Institute, Yale University, P.O. Box 208334, New Haven, Connecticut 06520-8263, United States.
Department of Chemistry, Yale University, P.O. Box 208107, New Haven, Connecticut 06520, United States.
J Chem Theory Comput. 2022 Jan 11;18(1):25-36. doi: 10.1021/acs.jctc.1c00941. Epub 2021 Dec 13.
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.
多维量子动力学的高效模拟方法对于理论研究化学体系至关重要，这些体系涉及到质子重排或电子构型等量子效应。在这里，我们引入了功能张量-张量切比雪夫（FTTC）方法，用于严格的核量子动力学模拟。FTTC 本质上是应用于连续模拟张量-张量格式表示的初始状态的切比雪夫传播方案。我们展示了 FTTC 在氢键 DNA 碱基对 50 维模型中质子量子动力学模拟中的应用能力。
