Using bosons to improve resource efficiency of quantum simulation of vibronic molecular dynamics

TL;DR

This paper demonstrates that using mixed-qudit-boson (MQB) quantum simulators significantly reduces the quantum resources needed for simulating complex molecular dynamics compared to qubit-only approaches, especially as system size grows.

Contribution

The study provides a comparative analysis showing MQB simulators require far fewer quantum operations than qubit-only methods for accurate nonadiabatic molecular dynamics simulation.

Findings

MQB simulations need orders-of-magnitude fewer quantum operations.

Resource estimates show MQB is more efficient for larger systems.

Advantages increase with system size and low error rates.

Abstract

Simulating chemical dynamics is computationally challenging, especially for nonadiabatic dynamics, where numerically exact classical simulations scale exponentially with system size, becoming intractable for even small molecules. On quantum computers, chemical dynamics can be simulated efficiently using either universal, qubit-only devices or specialized mixed-qudit-boson (MQB) simulators, which natively host electronic and vibrational degrees of freedom. Here, we compare the quantum resources required for a qubit-only approach to achieve the same accuracy as an MQB device at simulating nonadiabatic molecular dynamics. We find that MQB simulations require orders-of-magnitude fewer quantum operations than qubit-only simulations, with a one-gate MQB circuit requiring a qubit-equivalent circuit volume of over 400,000 when simulating an isolated molecule, which increases to over ten million when environmental effects are included. These estimates assume perfect qubits and gates, and would increase by additional orders of magnitude if error correction were used for fault tolerance. When errors are small, the advantage of MQB simulators becomes even larger as system size increases. Our results highlight the enormous resource advantages of representing non-qubit chemical degrees of freedom natively, rather than encoding them into qubits.