Led by Giulia Galli, the team used advanced computer modeling to predict and optimize the magnetic properties of chromium-based molecular qubits and to identify host-crystal factors that influence these properties.

They developed a computational protocol that accurately predicts zero-field splitting and can estimate qubit coherence times from ZFS, enabling design-by-specification of qubits.

The article highlights potential applications in quantum communication, sensing, and computing, aligning with broader goals in quantum information science.

The findings were published in the Journal of the American Chemical Society and supported by the DOE’s Q-NEXT center as part of the National Quantum Information Science program.

The work adopts a fully first-principles approach and frames molecular-qubit design as a chromatography-like ‘Lego blocks’ process to achieve desired performance.

The study reflects interdisciplinary collaboration among chemists, materials scientists, and physicists at Argonne National Laboratory and the University of Chicago, with collaborators from the University of Perugia.

The study shows that qubit energy levels and coherence can be tuned by crystal geometry and the electric fields from the crystal’s chemical environment, expanding design possibilities beyond traditional materials approaches.

Two tunable dials for ZFS are the surrounding crystal geometry and the crystal’s electric-field environment, enabling targeted control of qubit properties.