AI accelerators deliver accurate models for challenging quantum chemistry calculations

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.