Researchers from IBM, Oak Ridge National Laboratory (ORNL), and Cleveland Clinic have completed the first known quantum computer simulations of nine molecular configurations of FLiBe, an important material for producing tritium fuel in fusion reactors.

The study, published on arXiv, demonstrates how quantum computing can help address one of the biggest technical barriers to delivering commercial fusion energy.

The team used quantum-centric supercomputing, combining quantum processors with classical computing resources, to calculate the electronic structure and behavior of FLiBe with greater accuracy than traditional computational methods.

The technique builds on previous large-scale quantum simulations of proteins and enables scientists to better understand how the material binds and releases tritium under reactor conditions.

The research supports the goals of the US Department of Energy’s Genesis Mission, which brings together high-performance computing, AI, and quantum computing to accelerate scientific discovery. More accurate modelling of FLiBe could help reduce the need for expensive physical experiments while improving the design of materials capable of sustaining future fusion power plants.

The partners plan to further develop the workflow by scaling simulations to larger molecular systems and improving the efficiency of quantum-classical computing.

The work also contributes to a growing body of evidence that quantum computing is becoming a practical tool for solving complex scientific and materials science challenges.