Designing materials in the computer

I am new to computational materials physics. I am familiar mainly with theoretical and, to some extent, experimental materials physics. I believe it is possible to design new materials on a computer before testing them in the laboratory. Everything can start with a theory, and if the theory can be explored using computational tools and software packages, it can contribute significantly to improving the properties of existing materials and designing new ones.

Given the rapid advances in computing capabilities and AI, I believe this dream will go a long way into the future as these technologies continue to advance.