Experimental Quantum Simulation of Chemical Dynamics

Abstract

Accurate simulation of dynamical processes in molecules and reactions is among the most challenging problems in quantum chemistry. Quantum computers promise efficient chemical simulation, but the existing quantum algorithms require many logical qubits and gates, placing practical applications beyond existing technology. Here, we carry out the first quantum simulations of chemical dynamics by employing a more hardware-efficient encoding scheme that uses both qubits and bosonic degrees of freedom. Our trapped-ion device accurately simulates the dynamics of non-adiabatic chemical processes, which are among the most difficult problems in computational chemistry because they involve strong coupling between electronic and nuclear motions. We demonstrate the programmability and versatility of our approach by simulating the dynamics of three different molecules as well as open-system dynamics in the condensed phase, all with the same quantum resources. Our approach requires orders of magnitude fewer resources than equivalent qubit-only quantum simulations, demonstrating the potential of using hybrid encoding schemes to accelerate quantum simulations of complex chemical processes, which could have applications in fields ranging from energy conversion and storage to biology and drug design.

8 pages, 3 figures

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• Quantum Computing Beyond Ground State Electronic Structure: A Review of Progress Toward Quantum Chemistry Out of the Ground State
• Simulating Electron Transfer on Noisy Quantum Computers
• Optical lattice quantum simulator of dynamics beyond Born-Oppenheimer
• Delocalized Excitation Transfer in Open Quantum Systems with Long-Range Interactions
• Stability of thermal equilibrium in long-range quantum systems