ORNL, IBM, Cleveland Clinic Use Quantum Computing to Advance Tritium Research

Researchers from Oak Ridge National Laboratory, Cleveland Clinic, and IBM have successfully utilized quantum computing to calculate the molecular configurations of FLiBe, a material critical for tritium extraction in fusion reactors. This collaborative effort demonstrates the practical application of quantum-centric supercomputing in materials science, specifically for addressing complex energy challenges. By integrating quantum and classical computing resources, the team aims to accelerate the discovery and design cycles necessary for sustainable fusion power.

The research team focused on FLiBe, a liquid salt composed of fluorine, lithium, and beryllium, which is a primary candidate for producing tritium fuel within fusion reactors. Using a quantum-centric supercomputing workflow, the scientists calculated nine distinct molecular configurations of the material, both with and without tritium. This approach allowed the team to determine the electronic structure of FLiBe and evaluate how its atoms interact with tritium at a molecular level, identifying specific binding strengths and mechanisms.

Tom Beck, section head for science engagement at ORNL, noted that the project aligns with the Department of Energy’s Genesis Mission, which integrates high-performance computing, AI, and quantum systems to speed up scientific discovery. Kenneth Merz of the Cleveland Clinic, the paper's corresponding author, highlighted that the study adapts techniques from large-scale biological simulations to materials science. Jerry Chow, IBM’s CTO of quantum-centric supercomputing, emphasized that the results prove the utility of hybrid quantum-classical systems in solving real-world scientific problems that require extreme precision.

Looking forward, the collaboration intends to refine the workflow by reducing data transfer times between quantum and classical systems and expanding the scale of simulated molecular interactions. This work is supported by IBM’s broader quantum strategy, which includes a planned $10 billion investment over five years to advance its roadmap toward fault-tolerant systems like the IBM Quantum Starling, targeted for 2029. Additionally, the partnership between ORNL and Purdue University continues to explore the intersection of quantum computing, AI, and national security infrastructure.