Quantum computers (QC) promise to solve computational challenges in chemistry by requiring only linear resource scaling. However, almost all chemical applications of QC have focused on static molecular properties, usually energies, making them unsuitable for addressing chemical dynamic problems, especially in strong vibronic (vibrational + electronic) coupling regimes where the Born-Oppenheimer approximation breaks down. Here, we show that vibronic Hamiltonians representing ultrafast molecular dynamics can be scalably and efficiently simulated on a mixed qudit-boson (MQB) simulator that provides order-of-magnitude resource savings compared to conventional qubit-only approaches [1]. We will discuss a series of analog quantum simulation experiments performed with a programmable trapped-ion MQB simulator, including simulations of molecular dynamics and predictions of the molecular spectra [2,3].
[1] Analog quantum simulation of chemical dynamics, Chem. Sci. 12, 9794 (2021).
[2] Predicting molecular vibronic spectra using time-domain analog quantum simulation, Chem. Sci. 14, 9439 (2023).
[3] Direct observation of geometric-phase interference in dynamics around a conical intersection, Nat. Chem. 15, 1503 (2023).