Evolutionary crystal structure prediction as a tool in materials design.

Ab initio methods allow a more or less straightforward prediction of numerous physical properties of solids, but require the knowledge of their crystal structure. The evolutionary algorithm USPEX, developed by us in 2004-2006, enables reliable prediction of the stable crystal structure without relying on any experimental data. Numerous tests (mostly for systems with up to 28 atoms in the unit cell, and a few tests with up to 128 atoms/cell) showed a success rate of nearly 100%. USPEX has resulted in a number of predictions of hitherto unknown stable structures. We give a short overview of the method, introducing some new developments and results, and discuss a few alternative approaches. The method is illustrated by a test on an 80 atom supercell of MgSiO(3) and by the search for new materials with compositions Al(13)K and Al(12)C.