title: Crystal structure prediction and its application in Earth and materials sciences.
abstract: Evolutionary algorithms, based on physically motivated forms of variation operators and local optimization, proved to be a powerful approach in determining the crystal structure of materials. This review summarized the recent progress of the USPEX method as a tool for crystal structure prediction. In particular, we highlight the methodology in (1) prediction of molecular crystal structures and (2) variable-composition structure predictions, and their applications to a series of systems, including Mg(BH4)2, Xe-O, Mg-O compounds, etc. We demonstrate that this method has a wide field of applications in both computational materials design and studies of matter at extreme conditions.
authors: Department of Geosciences, Center for Materials by Design, Institute for Advanced Computational Science, SUNY Stony Brook, New York, NY, 11794-2100, USA.
authors: Qiang
authors: Q
authors: Zhu
authors: Artem R
authors: AR
authors: Oganov
authors: Xiang-Feng
authors: XF
authors: Zhou