Computational Materials Discovery: Dream or Reality?
Without new materials there would be no new technologies, just old bottlenecks. Until a few years ago, new materials could only be discovered experimentally. Now the situation is dramatically different: having solved the crystal structure prediction problem—the most formidable obstacle on the way to computational materials discovery—computational design of materials has become a reality. This ongoing scientific revolution has already led to the prediction of new materials with superior properties, with subsequent experimental confirmation.