What happens when quantum processors analyse complex fusion materials? Researchers are exploring a new path towards solving tritium challenges.
Oak Ridge National Laboratory, Cleveland Clinic, and IBM researchers have used quantum computing to perform molecular simulations of a fusion-relevant material, marking an early demonstration of quantum systems being applied to energy materials research. The team calculated nine molecular configurations of a lithium, fluorine, and beryllium-based molten salt called FLiBe, which is being studied for its role in producing tritium fuel for fusion reactors.
Tritium availability remains one of the major engineering challenges for fusion energy because the isotope is rare in nature and must be generated within reactor systems. Understanding how materials interact with tritium at the atomic level is essential for designing efficient fusion fuel cycles. However, accurately modelling these interactions can be computationally intensive for classical computing systems alone.
The researchers used a quantum-centric supercomputing approach that combines quantum processors with classical high-performance computing resources. The method allows specific calculations involving electron behaviour and molecular interactions to be performed on quantum hardware while other workloads continue on classical systems.
The simulations focused on understanding the electronic structure of FLiBe and how different atomic arrangements influence tritium binding. The approach could help researchers study material stability, energy behaviour and chemical interactions under conditions similar to those inside fusion reactors, where materials experience high temperatures, neutron radiation and magnetic fields.
The work contributes to the United States Department of Energy’s Genesis Mission, which aims to combine high-performance computing, artificial intelligence and quantum computing for scientific discovery. The research team plans to improve data transfer between quantum and classical systems and expand the scale of molecular simulations for future fusion material studies.
“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,” says Jerry Chow, Chief Technology Officer 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.”
