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Prediction of material with specified properties has been turning from scientific dream into reality during last decade. Until recently, most of the new materials were discovered by experimental trial and error method, which is expensive, unfruitful and slow. Consequently idea of theoretical prediction of new materials was occurred.
Rapid progress in computational methods and computer technologies produced breakthrough in this field in the beginning of XXI-th century. Several scientific groups from different parts of the world developed methods for computational prediction of molecular crystals, high-pressure phases, crystal surfaces and nanoclusters. Nowadays these approaches went through a fundamental stage and became applied technologies for R&D departments of global corporations like Samsung or Siemens. Taking into account improvements of experimental approaches we can title this decade as material science revolution.
Evolutionary algorithm USPEX is the most used and one of the most powerful methods for crystal structure prediction. Recent discoveries via USPEX are impossible for classical chemistry high-pressure compounds of Sodium and Chlorine, and Sodium and Helium.
Our laboratory was established in 2013 by the mega-grant of Ministry of Education and Science of Russian Federation. Our supervisor is Artem Oganov, who is creator of USPEX algorithm and full professor of Stony Brook State University, NY, USA.