Supercomputers are revolutionizing materials science

Scientific American : The time-consuming efforts of human scientists to develop novel materials through trial and error are being replaced by the lightning-quick quantum-mechanical calculations carried out by the new wave of supercomputers. The technique, called high-throughput computational materials design, uses computers to arrange virtual atoms into virtual crystal structures and then determine their properties. By screening for compounds with specific desirable properties, researchers can create databases of potential new materials that could be used to create more energy-efficient and environmentally sound liquid fuels, stronger and lighter building materials, and faster transistors to further increase computing power. In their article for Scientific American, Gerbrand Ceder of MIT and Kristin Persson at Lawrence Berkeley National Laboratory describe the history and development of high-throughput materials design and its potential applications.