A team of scientists from Oak Ridge National Laboratory, Cleveland Clinic and IBM has achieved the first-known computations of fusion materials on quantum computers, calculating nine molecular configurations of a leading candidate material for producing tritium fuel for fusion energy. The calculations, demonstrated in a paper published on arXiv and announced on 6 July 2026, are computationally challenging for classical computers to scale when working alone. They represent a fundamental step toward optimizing the production and extraction of tritium, an extremely rare material in nature that is necessary to produce fusion energy in most proposed machines. Ensuring adequate tritium supplies has long been a barrier to realizing clean and abundant energy from fusion power plants, and solving it is a key objective of the US Department of Energy's Genesis Mission. ## Why Fusion Fuel Needs Quantum Machines Quantum computers are well-suited to compute the atomic-level chemistry of FLiBe, a liquid salt containing fluorine, lithium and beryllium, one of the leading candidate materials for extracting tritium in fusion reactors. Optimizing its composition, which changes dynamically under intense neutron radiation, extreme heat and magnetic fields, ranks among the hardest science and engineering challenges today, previously requiring expensive experimentation or classical approximations that can lack accuracy. The team used quantum-centric supercomputing, in which the parts of a problem that can be broken down into quantum circuits are solved on a quantum computer while classical systems handle the rest. This let scientists precisely determine the electronic structure of the material and identify how strongly and through which mechanism each configuration binds tritium, properties that would otherwise remain hidden. "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. ## Techniques Proven on Biology, Now Extended to Materials The same quantum-centric techniques have already been applied to protein simulations spanning 12,635 atoms with Cleveland Clinic. "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, staff scientist at Cleveland Clinic. "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, chief technology officer of Quantum-Centric Supercomputing at IBM. "As quantum computers scale, the path ahead is promising." The collaboration is ongoing, aiming to reduce data transfer time between quantum and classical resources and to scale the molecular interactions simulated. The work adds to a growing body of 2026 milestones demonstrating IBM quantum computers as scientific tools, including simulating real magnetic materials, creating a never-before-seen half-Mobius molecule, and modeling proteins relevant to biological research. Eventually, the team hopes the fusion energy ecosystem will be able to use this workflow directly to design and verify their own materials.