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), has 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.