2.2 Searching for materials with desired properties

Searching for new advanced materials (i.e. photo-catalytic, energetic, superhard, hydrogen storage, etc) is the most important aim for material scientists. New materials, for example, can enable companies to make safer, lighter vehicles, packaging that keeps food fresher and more nutritious, and solar cells as cheap as paint. In order to double the speed of new materials from the lab to industrialization, in 2011 the White House launched the Materials Genome initiative 20, funding computational tools, software, new methods for material characterization, and the development of open standards and databases that will make the process of discovery and development of advanced materials faster, less expensive, and more predictable. Traditionally, materials scientists synthesize new materials usually based on trivial Edisonian approach by going through all the possible combination of elements from the periodic table, which is so far too slow and economically consuming. However, the major advance in computer simulation now allows a systematic theoretical approach. Instead of ad-hoc Edisonian approach, one could search for the materials purely on computer by the aimed properties, and then guide the experimentalist to synthesize these materials in the laboratory.