Analog quantum simulation of chemical dynamics

Example of the mapping between the degrees of freedom of a molecule (pyrazine) and an MQB simulator (one trapped-ion qubit)

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.

A team at University of Sydney has showed that analog quantum simulators can efficiently simulate molecular dynamics using commonly available bosonic modes to represent molecular vibrations.

Their 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 with more than a ten-fold resource savings compared to digital quantum simulation algorithms.

Advantages of this 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.

This approach can be implemented with current technology; e.g., the conical intersection in pyrazine can be simulated using a single trapped ion. Therefore, this method would enable classically intractable chemical dynamics simulations in the near term.

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