IBM, ORNL and Cleveland Clinic achieve quantum simulations of fusion materials

Scientists from Oak Ridge National Laboratory (ORNL), Cleveland Clinic and IBM have achieved what they’re labelling as the first-known computations of fusion materials on a quantum computer.

According to IBM, the team of scientists calculated nine molecular configurations of a “promising material” that can produce fuel for fusion energy, where the results have been published in a new paper on arXiv.

The research lays the groundwork for helping solve a key objective of United States Department of Energy’s (DOE) Genesis Mission, which is to ensure there are adequate supplies of tritium – an extremely rare natural material that’s used to produce fusion energy.

As part of the research, the scientists used quantum computers to study the atomic-level chemistry of a liquid salt that contains fluorine, lithium and beryllium (FLiBe), which is considered one of the “leading candidate” materials for extracting tritium fuel in fusion reactors. The team used the same quantum-centric supercomputing techniques currently being applied to 12,635-atom protein with Cleveland Clinic to analyse different configurations of FLiBe.

“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 Cleveland Clinic Staff Scientist and Corresponding Author Kenneth Merz.

Quantum and classical computing combine

To calculate how FLiBe interacts with tritium, the researchers also combined quantum and classical computing, allowing each system to solve the parts of the problem it was best suited to handle. The approach provided a more detailed understanding of the material’s electronic structure and how strongly it binds tritium, revealing properties that are difficult to capture using conventional computing methods.

IBM said research into tritium has traditionally relied on costly and complex experiments or classical computing approximation methods that can be less accurate.

“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,” said Jerry Chow, IBM Quantum-Centric Supercomputing CTO.

“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. As quantum computers scale, the path ahead is promising.”

Looking ahead, IBM said the team hopes the fusion energy sector will eventually be able to use the workflow to design and verify its own materials.

“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,” said Tom Beck, who is Section Head of ORNL Computing and Computational Sciences Directorate Science Engagement.

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• IBM, Cleveland Clinic and RIKEN simulate 12,635-atom protein using quantum computing