Seeking a quantum advantage with trapped-ion quantum simulations of condensed-phase chemical dynamics

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 analog-quantum simulation on noisy hardware and classical-digital algorithms is needed. In this Review, we make a comparison between a noisy analog trapped-ion simulator and a few choice classical-digital methods on simulating the dynamics of a model molecular Hamiltonian with linear vibronic coupling. 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 for systems 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: 27 pages, 6 figures. v2) Box 1 and Subsection "LVCM beyond the simple model: seeking a quantum advantage" added. v3) Fig. 1 revised