Structure prediction and its applications in computational materials design
Published:18 Nov 2015
Structure prediction has proved to be a powerful tool in computational design of materials. This review summarized principles of global optimization methods applied to structure prediction. We introduced the USPEX method based on evolutionary algorithms as a tool for structure prediction. In particular, we discussed its recent progress in search for new materials with variable stoichiometry and optimal physical properties, and its extension to various low-dimensional systems.