Oak Ridge National Lab, Cleveland Clinic, and IBM Achieve First-Known Computations of Fusion Materials on a Quantum Computer
Initial results lay the groundwork for key objective of the United States Genesis Mission
Quantum-centric supercomputing algorithm takes aim at tritium extraction – a bottleneck to abundant energy and a long-standing challenge for classical computers working alone
YORKTOWN HEIGHTS, N.Y., July 6, 2026 /CNW/ -- A team of scientists from Oak Ridge National Laboratory (ORNL), Cleveland Clinic, and IBM (NYSE: IBM), have calculated nine molecular configurations of a promising material to produce fuel for fusion energy – the first-known instance of such computations on quantum computers.
Such calculations, demonstrated in a new paper published on arXiv, are computationally challenging for classical computers to scale when working alone. They are a fundamental step towards optimizing the production and extraction of tritium – an extremely rare material in nature that is necessary to produce fusion energy with most of the proposed machines. Ensuring adequate supplies of tritium has long been a barrier to realizing the promise of clean and abundant energy from fusion power plants, and solving this issue is a key objective of the United States Department of Energy's (DOE) Genesis Mission.
Quantum computers are well-suited to compute the atomic-level chemistry of a liquid salt that contains fluorine, lithium, and beryllium (FLiBe), one of the leading candidate materials for extracting tritium fuel in fusion reactors. To compute different configurations of clusters of FLiBe, the team used the same quantum-centric supercomputing techniques now being applied to 12,635-atom protein simulations with Cleveland Clinic. These methods can calculate the quantum behavior of electrons in complex materials, complementing and enhancing the capabilities of classical supercomputers and algorithms.
"In order to demonstrate the capabilities catalyzed by the Genesis Mission, we have built a team of leading experts across seven DOE national labs, four universities, three industry partners, and Cleveland Clinic to pursue a multi-pronged discovery cycle aimed at optimizing tritium production in molten salt fusion blanket materials," said Tom Beck, Section Head for Science Engagement in the Computing and Computational Sciences Directorate at ORNL. "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."
"This work builds on our advances in simulating complex biological systems at scale, including proteins spanning 12,635 atoms and extends those techniques into materials science to explore fusion-relevant systems with greater accuracy and efficiency," said corresponding author Kenneth Merz, PhD, staff scientist at Cleveland Clinic. "At Cleveland Clinic, we are focused on applying advanced technologies to deepen scientific understanding and accelerate discovery. This collaboration reflects the growing importance of quantum computing, AI, and high-performance computing as tools for scientific inquiry. By bringing these technologies together, researchers can provide solutions to challenging real-world problems with greater speed and precision."
"Bringing quantum, AI, and classical computing together is essential to tackling our society's most fundamental scientific challenges – unlocking capabilities which none of these paradigms can access alone," said Jerry Chow, CTO of Quantum-Centric Supercomputing at IBM. "These results add to mounting evidence that quantum-centric supercomputing is now a practical scientific tool for problems that have long challenged chemists, engineers, and materials scientists. As quantum computers scale, the path ahead is promising."
The Tritium Challenge at the Heart of Fusion Energy
The exploration aligns with the Genesis Mission's broader goal to unify high-performance computing (HPC), artificial intelligence, and quantum computing with the country's major scientific instruments across the DOE's 17 national laboratories to accelerate scientific discovery. As one of the mission's industry collaborators, IBM is working with its partners to explore how quantum-centric supercomputing – which brings together CPUs, GPUs, and QPUs to solve problems they cannot tackle alone – could help to address critical national challenges, including precisely modeling complex material interactions to help unlock a fuel supply for widespread, fully working fusion power plants.
Optimizing the best recipe for FLiBe – whose composition is dynamically changing under intense neutron radiation, extreme heat, and magnetic fields – is one of the hardest science and engineering challenges today. It requires extensive study of its quantum mechanical properties including energetics, stability, and interaction with tritium to understand how it will perform multiple functions, including that of tritium breeding material at very hot temperatures. Today, such research is only possible through difficult and expensive experimentation, or through classical computing approximation methods that can lack accuracy.
To compute energies of different FLiBe conformations with and without tritium, the team used quantum-centric supercomputing to enable quantum and classical computers to work together – in which the parts of a problem that can be broken down into quantum circuits are solved on a quantum computer. This allowed the team to more precisely determine the electronic structure of the material and how its atoms behave, particularly how strongly they bind tritium at a fundamental molecular level. In turn, the scientists could identify the range of configurations the atoms moved through and extract properties – such as how strongly and through which mechanism each configuration binds tritium – that would otherwise remain hidden.
The Road Ahead
The collaboration is ongoing, aiming to reduce the time it takes for data to transfer between quantum and classical resources and to scale the size of molecular interactions simulated. Eventually, the team hopes the fusion energy ecosystem will be able to use this workflow directly to design and verify their own materials.
This work adds to a growing body of 2026 milestones demonstrating IBM quantum computers as useful scientific tools – including simulating real magnetic materials, creating a never-before-seen half-Möbius molecule, and modeling proteins relevant to biological research that span up to 12,635 atoms.
For more about this research, please read the blog: https://www.ibm.com/quantum/blog/molten-salts-fusion-quantum
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