Scientists from Oak Ridge National Laboratory (ORNL), Cleveland Clinic, and IBM (NYSE: IBM) have calculated nine molecular configurations of a material used to produce fusion energy fuel, which the team describes as the first-known instance of such computations performed on quantum computers.

The results, published on arXiv, focus on fluorine, lithium, and beryllium (FLiBe), a molten salt considered a leading candidate material for extracting tritium in fusion reactors. Tritium is a rare element required to produce fusion energy in most proposed reactor designs, and optimizing its production is a stated objective of the U.S. Department of Energy's Genesis Mission.

The team applied quantum-centric supercomputing techniques — combining classical CPUs, GPUs, and quantum processing units — to calculate the energies of different FLiBe configurations with and without tritium. The same methods have been used in protein simulations involving 12,635 atoms in collaboration with Cleveland Clinic.

"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.

Kenneth Merz, PhD, a staff scientist at Cleveland Clinic and corresponding author of the paper, said the work extends techniques developed for biological simulations into materials science to explore fusion-relevant systems.

"Bringing quantum, AI, and classical computing together is essential to tackling our society's most fundamental scientific challenges," said Jerry Chow, CTO of Quantum-Centric Supercomputing at IBM.

The collaboration is continuing, with the team aiming to reduce data transfer times between quantum and classical systems and to scale the size of molecular interactions that can be simulated. IBM stated the results are part of a broader set of 2026 milestones for its quantum computing program, which also includes simulating magnetic materials and modeling large protein structures.