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Evolutionary crystal structure prediction as a tool in materials design

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Artem R Oganov et al, J. Phys.: Condens. Matter 20, 064210 (2008)

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 MgSiO3 and by the search for new materials with compositions Al13K and Al12C.

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