Artificial Neural Networks as Propagators in Quantum Dynamics

The utilization of artificial neural networks (ANNs) provides strategies for accelerating molecular simulations. Herein, ANNs are implemented as propagators of the time-dependent Schrödinger equation to simulate the quantum dynamics of systems with time-dependent potentials. These ANN propagators are trained to map nonstationary wavepackets from a given time to a future time within the discrete variable representation. Each propagator is trained for a specified time step, and iterative application of the propagator enables the propagation of wavepackets over long time scales. Such ANN propagators are developed and applied to one- and two-dimensional proton transfer systems, which exhibit nuclear quantum effects such as hydrogen tunneling. These ANN propagators are trained for either a specific time-independent potential or general potentials that can be time-dependent. Hierarchical, multiple time step algorithms enable parallelization, and the extension to higher dimensions is straightforward. This strategy is applicable to quantum dynamical simulations of diverse chemical and biological processes.