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Scientists from Oak Ridge National Laboratory, Cleveland Clinic, and IBM have conducted the first-known quantum computer calculations of nine molecular configurations of FLiBe, a liquid salt containing fluorine, lithium, and beryllium. The computations are a critical step toward optimizing tritium extraction, a rare isotope essential for most proposed fusion energy reactors. The work addresses a major barrier identified by the U.S. Department of Energy’s Genesis Mission, which aims to accelerate fusion energy development through advanced computing techniques.

The team utilized quantum-centric supercomputing methods, integrating quantum and classical computing resources to model the quantum behavior of electrons in FLiBe. This approach enhances the accuracy of simulations compared to classical methods alone, particularly for complex materials exposed to extreme conditions. The collaboration leverages expertise from seven DOE national labs, four universities, three industry partners, and Cleveland Clinic to advance tritium production research.

Researchers focused on determining how strongly FLiBe binds tritium at the molecular level, identifying configurations that could improve fuel extraction efficiency. The quantum simulations revealed properties previously inaccessible through classical computing or experimental methods, offering new insights into material stability and performance under fusion reactor conditions. The findings underscore the potential of quantum-centric supercomputing to solve previously intractable challenges in materials science.

The ongoing collaboration seeks to refine data transfer between quantum and classical systems and scale simulations to larger molecular interactions. Future work aims to enable direct use of these workflows by the fusion energy community for material design and verification. The project builds on IBM’s 2026 milestones in quantum computing applications, including simulations of magnetic materials and large-scale protein modeling.