In principle, it is possible to design new materials for any application based on quantum simulations. However, in practice, the challenges of solving the quantum SE equation accurately for most large systems is prohibitively large. I would like to know more about where real advancements have been made based on theoretical materials that have been realized in the lab. The example given in the video did not mention whether the theoretical material was actually better than those produced by trial-and-error in the lab.