Repeated Interaction Scheme for the Quantum Simulation of Non-Markovian Electron Transfer Dynamics

Abstract: Quantum algorithms have the potential to revolutionize our understanding of open quantum systems in chemistry. In this work, we demonstrate that a repeated interaction model, which could serve as the foundation for a digital quantum algorithm, can effectively reproduce non-Markovian electron transfer dynamics under four different donor-acceptor parameter regimes and for a donor-bridge-acceptor system. We systematically explore how the model scales for the regimes. Notably, our approach exhibits favorable scaling in the required repeated interaction duration as the electronic coupling, temperature, damping rate, and system size increase. Furthermore, a single Trotter step per repeated interaction leads to an acceptably small error, and high-fidelity initial states can be prepared with a short time evolution. This efficiency highlights the potential of the model for tackling increasingly complex systems. When fault-tolerant quantum hardware becomes available, algorithms based on this model could be extended to incorporate structured baths, additional energy levels, or more intricate coupling schemes, enabling the simulation of real-world open quantum systems that remain beyond the reach of classical computation.