Supercomputer and quantum simulations solve a difficult problem of materials science

Understanding the structural properties of molecules found in nature or synthesized in the laboratory has always been the bread and butter of materials scientists. But, with advancements in science and technology, the endeavor has become even more ambitious: discovering new materials with highly desirable properties. To accomplish such a feat systematically, materials scientists rely upon sophisticated simulation techniques that incorporate the rules of quantum mechanics, the same rules which govern the molecules themselves.