Oak Ridge National Lab, Cleveland Clinic, and IBM Achieve First-Known Computations of Fusion Materials on a Quantum Computer

A team of scientists from Oak Ridge National Laboratory (ORNL), Cleveland Clinic, and IBM (NYSE: IBM ), have calculated nine molecular configurations of a promising material to produce fuel for fusion energy – the first-known instance of such computations on quantum computers. Such calculations, demonstrated in a new paper published on arXiv, are computationally challenging for classical computers to scale when working alone. They are a fundamental step towards optimizing the production and extraction of tritium – an extremely rare material in nature that is necessary to produce fusion energy with most of the proposed machines. Ensuring adequate supplies of tritium has long been a barrier to realizing the promise of clean and abundant energy from fusion power plants, and solving this issue is a key objective of the United States Department of Energy's (DOE) Genesis Mission. Quantum computers are well-suited to compute the atomic-level chemistry of a liquid salt that contains fluorine, lithium, and beryllium (FLiBe), one of the leading candidate materials for extracting tritium fuel in fusion reactors. To compute different configurations of clusters of FLiBe, the team used the same quantum-centric supercomputing techniques now being applied to 12,635-atom protein simulations with Cleveland Clinic. These methods can calculate the quantum behavior of electrons in complex materials, complementing and enhancing the capabilities of classical supercomputers and algorithms. "In order to demonstrate the capabilities catalyzed by the Genesis Mission, we have built a team of leading experts across seven DOE national labs, four universities, three industry partners, and Cleveland Clinic to pursue a multi-pronged discovery cycle aimed at optimizing tritium production in molten salt fusion blanket materials," said Tom Beck, Section Head for Science Engagement in the Computing and Computational Sciences Directorate at ORNL. "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." "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, PhD, staff scientist at Cleveland Clinic. "At Cleveland Clinic, we are focused on applying advanced technologies to deepen scientific understanding and accelerate discovery. This collaboration reflects the growing importance of quantum computing, AI, and high-performance computing as tools for scientific inquiry. By bringing these technologies together, researchers can provide solutions to challenging real-world problems with greater speed and precision." "Bringing quantum, AI, and classical computing together is essential to tackling our socie