Quantum Simulation of Polarized Light-induced Electron Transfer with A Trapped-ion Qutrit System

Electron transfer within and between molecules is crucial in chemistry, biochemistry, and energy science. This study describes a quantum simulation method that explores the influence of light polarization on the electron transfer between two molecules. By implementing precise and coherent control among the quantum states of trapped atomic ions, we can induce quantum dynamics that mimic the electron transfer dynamics in molecules. We use $3$-level systems (qutrits), rather than traditional two-level systems (qubits) to enhance the simulation efficiency and realize high-fidelity simulations of electron transfer dynamics. We treat the quantum interference between the electron coupling pathways from a donor with two degenerate excited states to an acceptor and analyze the transfer efficiency. We also examine the potential error sources that enter the quantum simulations. The trapped ion systems have favorable scalings with system size compared to those of classical computers, promising access to electron-transfer simulations of increasing richness.Comment: 9 pages, 6 figure

Trapped-ion quantum simulations for condensed-phase chemical dynamics: seeking a quantum advantage

Simulating the quantum dynamics of molecules in the condensed phase represents a longstanding challenge in chemistry. Trapped-ion quantum systems may serve as a platform for the analog-quantum simulation of chemical dynamics that is beyond the reach of current classical-digital simulation. To identify a "quantum advantage" for these simulations, performance analysis of both classical-digital algorithms and analog-quantum simulation on noisy hardware is needed. In this Perspective, we make this comparison for the simulation of model molecular Hamiltonians that describe intrinsically quantum models for molecules that possess linear vibronic coupling, comparing the accuracy and computational cost. We describe several simple Hamiltonians that are commonly used to model molecular systems, which can be simulated with existing or emerging trapped-ion hardware. These Hamiltonians may serve as stepping stones toward the use of trapped-ion simulators beyond the reach of classical-digital methods. Finally, we identify dynamical regimes where classical-digital simulations seem to have the weakest performance compared to analog-quantum simulations. These regimes may provide the lowest hanging fruit to exploit potential quantum advantages.Comment: 23 pages, 6 figure