Leveraging Neutral Atom Quantum Computing for Crystal Structure Prediction

We use arrays of neutral Rydberg atoms to find stable structures of chemical compounds and explore their energy landscape. The objective of this is two-fold:

1. Understand and produce new stable crystal structures,

2. determine if quantum methods provide an advantage and new insights into the problem of crystal structure prediction.

We focus on two techniques, adiabatic quantum optimization and quantum approximate optimization. The former leverages the low-level control of the neutral atom platform’s Hamiltonian parameters and the latter seeks a quantum-circuit based approach.