IBM calculates fusion materials on quantum computer with partners
Scientists from Oak Ridge National Laboratory, Cleveland Clinic, and IBM have successfully calculated nine molecular configurations of FLiBe, a material for fusion fuel, using quantum computers for the first time. This breakthrough addresses the critical challenge of tritium extraction, a key objective of the DOE's Genesis Mission, by leveraging quantum-centric supercomputing to model complex atomic interactions. The collaboration aims to further optimize these simulations and integrate them into the fusion energy ecosystem.

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A team of scientists from Oak Ridge National Laboratory (ORNL), Cleveland Clinic, and IBM have calculated nine molecular configurations of a promising material to produce fuel for fusion energy. This is the first-known instance of such computations on quantum computers. The calculations are a fundamental step towards optimizing the production and extraction of tritium, a rare material necessary for fusion energy.
The research addresses a critical barrier to realizing clean energy from fusion power plants: ensuring adequate supplies of tritium. Solving this issue is a key objective of the United States Department of Energy's (DOE) Genesis Mission. The team demonstrated these calculations in a new paper published on arXiv.
Quantum computers are well-suited to compute the atomic-level chemistry of a liquid salt containing fluorine, lithium, and beryllium (FLiBe). FLiBe is a leading candidate material for extracting tritium fuel in fusion reactors. To compute different configurations of FLiBe clusters, the team used quantum-centric supercomputing techniques. These methods are currently being applied to 12,635-atom protein simulations with Cleveland Clinic.
Technical Approach and Collaboration
The collaboration involves experts across seven DOE national labs, four universities, three industry partners, and Cleveland Clinic. The team used quantum-centric supercomputing to enable quantum and classical computers to work together. This approach allowed the team to determine the electronic structure of FLiBe and how its atoms behave, particularly how strongly they bind tritium at a molecular level.
"Quantum computers, such as those built by IBM and enhanced by AI and exascale computing, are key tools that accelerate the discovery and design cycles needed to produce sufficient tritium to fuel fusion reactors," said Tom Beck, Section Head for Science Engagement in the Computing and Computational Sciences Directorate at ORNL.
Significance and Future Outlook
Optimizing the composition of FLiBe is described as one of the hardest science and engineering challenges today. The material's composition changes dynamically under intense neutron radiation, extreme heat, and magnetic fields. Current research relies on expensive experimentation or classical computing approximations that may lack accuracy.
The collaboration is ongoing, with goals to reduce data transfer times between quantum and classical resources and to scale the size of molecular interactions simulated. The team aims for the fusion energy ecosystem to eventually use this workflow to design and verify their own materials. This work adds to IBM's 2026 milestones demonstrating quantum computers as useful scientific tools.
How will the reduction of data transfer times between quantum and classical resources impact the speed of future fusion material discoveries?
What are the potential commercial applications of this quantum-centric supercomputing workflow beyond fusion energy research?
How might these advancements influence the timeline for achieving the DOE's Genesis Mission objectives?

































