NC State University researchers are developing new computer methods to simulate the behavior of materials — especially the kinds used in batteries.

The team, led by Goodnight Distinguished Chair in Quantum Computing Sabre Kais, is working to combine quantum-inspired algorithms with powerful graphics processors from NVIDIA.

By leveraging the NVIDIA CUDA-Q platform, Kais’ team has overcome computational bottlenecks in quantum chemistry and condensed matter physics to run more efficient and scalable quantum simulations. The algorithm creates models with the objective to extend these simulations to include more complex systems like transition metal oxides.

In the near future, Kais’ team will tackle LiCoO2, a critical battery material whose electronic structure is extremely difficult to simulate due to the presence of strongly correlated transition metal electrons. The computational cost of simulating LiCoO2 using conventional methods is extremely high, making it an ideal test case for accelerated techniques.

The collaboration with NVIDIA marks a significant step toward scalable quantum simulations that could transform battery research and advance next-generation materials design.