An international research team supported by the U.S. Department of Energy has demonstrated that quantum computers can accurately simulate quantum mechanical properties of real magnetic materials. Results align with neutron-scattering measurements from national laboratories, opening pathways for advances in superconductors, energy storage, and drug development.
Quantum computers have long been considered promising tools for simulating complex material properties. Yet a key question remained open: can today’s hardware deliver quantitatively reliable results for real materials? A newly published preprint offers a concrete answer: yes – at least for selected magnetic systems.
Scientists from the U.S. Department of Energy’s (DOE) Quantum Science Center, working together with IBM, have shown that a quantum computer can simulate the magnetic crystal KCuF₃ with results that match real neutron-scattering experiments. The collaboration includes Oak Ridge National Laboratory, Purdue University, the University of Illinois Urbana-Champaign, Los Alamos National Laboratory, and the University of Tennessee.
A Decade-Long Goal Becomes Measurable Reality
For Arnab Banerjee, Assistant Professor of Physics and Astronomy at Purdue University, the result marks a personal milestone: “Using a quantum computer to better understand and compare neutron-scattering data with experimental results has been a goal of mine for over a decade.” That it has now been demonstrably achieved represents a breakthrough for the broader field.
The high simulation accuracy relies on two factors: quantum-centric supercomputing workflows that productively combine classical and quantum hardware, and significantly reduced error rates in the quantum processors used. “These results were made possible by the two-qubit error rates achievable on our quantum processors today,” explains Abhinav Kandala, Principal Research Scientist at IBM.
The Experiment: Neutrons as a Benchmark
Neutron sources have long served as an established tool for probing quantum properties of materials by measuring how incoming neutrons exchange energy and momentum with spins in the material. The research team chose the well-characterized crystal KCuF₃ as a test case and directly compared quantum simulations with neutron-scattering measurements.
“This is the most impressive agreement between experimental data and qubit simulations I have seen to date,” says Allen Scheie, condensed matter physicist at Los Alamos National Laboratory. The bar for future quantum simulations has been raised considerably.
Quantum-Centric Supercomputing as a Scientific Instrument
Travis Humble, Director of the Quantum Science Center at Oak Ridge National Laboratory, highlights the scientific significance: “Quantum simulations of realistic material models and their experimental characterization provide compelling evidence of the impact quantum computing can have on scientific discovery.”
Thanks to the programmability of a universal quantum processor, the team has already extended the approach to material classes with more complex interactions. Further improvements in error rates and expansion to higher dimensions are expected to enable predictions of material properties that are difficult to access with classical methods alone.
Broader Implications: Superconductors, Medicine, Energy
These findings are part of a broader shift in applying quantum computers to scientific challenges. Parallel efforts include a simulation of a previously unknown half-Möbius molecule and a high-scaling protein simulation in collaboration with the Cleveland Clinic. Across chemistry, materials science, and molecular biology, quantum simulation is beginning to tackle fundamental scientific questions.
The overarching goal is to generate scientific and economic value by tightly integrating quantum hardware with classical high-performance computing in workflows that leverage the strengths of both technologies. The present study demonstrates that this path is principally viable – while further technical advances remain necessary.
Dr. Jakob Jung is Editor-in-Chief of Security Storage and Channel Germany. He has been working in IT journalism for more than 20 years. His career includes Computer Reseller News, Heise Resale, Informationweek, Techtarget (storage and data center) and ChannelBiz. He also freelances for numerous IT publications, including Computerwoche, Channelpartner, IT-Business, Storage-Insider and ZDnet. His main topics are channel, storage, security, data center, ERP and CRM.
Contact via Mail: jakob.jung@security-storage-und-channel-germany.de