The most demanding calculations in quantum chemistry can now be solved with graphics processing unit (GPU) supercomputers. A recently published study shows that software adapted to use GPU hardware can provide not just speed, but also the accuracy needed to solve complex chemistry problems. The work solved the two chemical structures often seen as too complex and expensive to tackle. The advance, published in the Journal of Chemical Theory and Computation, could allow researchers to make meaningful progress in designing new catalysts and improve predicted behaviors of magnetic and electronic materials.

Specifically, the research team—led by computational chemists from NVIDIA, Sandbox AQ, the Wigner Research Centre in Hungary, the Institute for Advanced Study of the Technical University of Munich in Germany, and the Department of Energy’s Pacific Northwest National Laboratory—showed that NVIDIA Blackwell architecture effectively tackles complex simulations. Here, the researchers used a mixture of mathematically precise and approximated approaches to accomplish their goal.

“Our study shows that AI-oriented hardware can do more than provide speed—it can also power chemically accurate, strongly correlated quantum chemistry at the frontier of what is computationally feasible,” said Sotiris Xantheas, a computational chemist at PNNL and study author. Xantheas also serves as the principal investigator of Scalable Predictive methods for Excitations and Correlated phenomena (SPEC), a Department of Energy initiative.