Quantum optimization for (quantum) atomic structures

by Dr Alfredo Fiorentino (PSI)

Wednesday 15 Apr 2026, 15:00 → 16:00 Europe/Zurich

OVGA/200

Finding the most stable atomic structure is a central challenge in materials science, chemistry, and biology, yet classical optimization methods often struggle when many competing configurations are present. We introduce a practical quantum-inspired optimization framework based on path-integral molecular dynamics for exploring complex energy landscapes. Unlike conventional approaches, our method naturally incorporates quantum fluctuations and nuclear quantum effects at a computational cost comparable to a small number of classical simulations.
We demonstrate strong performance on benchmark cluster problems, experimentally relevant crystal reconstructions, and high-pressure hydrides. Combined with machine-learning interatomic potentials, this approach provides a scalable and physically grounded strategy for structure prediction, with potential applications in materials discovery under conditions where classical algorithms may fail.