According to a preprint paper published on arXiv that describes the results, it is the first demonstration of this type of calculation for a charged ionic system, where electrostatic and polarization effects add challenging complexity—but it’s a type of complexity where quantum computing tends to excel over classical solutions.
Tom Beck, section head for science engagement for the National Center for Computational Sciences at Oak Ridge National Laboratory, said the project has exceeded expectations.
“When we started this work maybe five months ago, I did not expect to be at this place this soon,” he said.
The team calculated tritium binding energies in three FLiBe systems with 21–23 atoms, with each system comprising nine clusters.
They used a workflow that combined AI, classical computing, and quantum computing, breaking the calculations into stages to take advantage of the strengths of each process.
The results were promising, matching existing calculations, and the researchers identified some advances that will be required to scale up the predictions to realistic molten salt environments.
One key change is that the size of the clusters will need to be increased to achieve bulk liquid properties, but the team has experience to lean on.
“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 Kenneth Merz, a staff scientist at Cleveland Clinic.
According to the paper, the computational challenges involved in developing quantum-dependent calculation of molten salt–free energy are relevant to other areas of chemistry, including catalysis and biochemistry.
“Improving the accuracy-cost tradeoff of heterogeneous quantum-classical methods with molten salts as a target system can provide tangible benefit transferrable to other fields of quantum chemistry,” the paper stated.
“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,” said Jerry Chow, chief technical officer of quantum-centric supercomputing at IBM.
The paper was authored by researchers at Oak Ridge National Laboratory, the Cleveland Clinic, IBM, and Michigan State University.