Issue 28, 2021

Analog quantum simulation of chemical dynamics

Abstract

Ultrafast chemical reactions are difficult to simulate because they involve entangled, many-body wavefunctions whose computational complexity grows rapidly with molecular size. In photochemistry, the breakdown of the Born–Oppenheimer approximation further complicates the problem by entangling nuclear and electronic degrees of freedom. Here, we show that analog quantum simulators can efficiently simulate molecular dynamics using commonly available bosonic modes to represent molecular vibrations. Our approach can be implemented in any device with a qudit controllably coupled to bosonic oscillators and with quantum hardware resources that scale linearly with molecular size, and offers significant resource savings compared to digital quantum simulation algorithms. Advantages of our approach include a time resolution orders of magnitude better than ultrafast spectroscopy, the ability to simulate large molecules with limited hardware using a Suzuki–Trotter expansion, and the ability to implement realistic system-bath interactions with only one additional interaction per mode. Our approach can be implemented with current technology; e.g., the conical intersection in pyrazine can be simulated using a single trapped ion. Therefore, we expect our method will enable classically intractable chemical dynamics simulations in the near term.

Graphical abstract: Analog quantum simulation of chemical dynamics

Article information

Article type
Edge Article
Submitted
16 apr 2021
Accepted
14 jun 2021
First published
18 jun 2021
This article is Open Access

All publication charges for this article have been paid for by the Royal Society of Chemistry
Creative Commons BY-NC license

Chem. Sci., 2021,12, 9794-9805

Analog quantum simulation of chemical dynamics

R. J. MacDonell, C. E. Dickerson, C. J. T. Birch, A. Kumar, C. L. Edmunds, M. J. Biercuk, C. Hempel and I. Kassal, Chem. Sci., 2021, 12, 9794 DOI: 10.1039/D1SC02142G

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