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Computational Materials Discovery Laboratory

Until recently, most new materials were discovered either incidentally or through trial and error. However, both of these methods are unproductive and expensive. For this reason, researchers began searching for ways to use theory in the prediction of new materials with given properties.

Despite the obvious need for such methods, effective models only began appearing recently. The rapid progress of computational methods and computer capacities at the turn of the new millennium allowed this task to be addressed on a greater scale. Various methods for predicting crystalline structures of matter at different pressure levels were developed. And with the rapid development of the science of computer design of new materials, a new system began with the evolutionary USPEX algorithm, one of the most powerful methods in predicting materials properties.

Currently, USPEX is the most commonly used method in the prediction of the crystalline structure of matter. It can be used to predict the structures of crystals, their chemical composition, the properties of surfaces and nanoparticles. 

Our laboratory was established in 2013 and is led byArtem Oganov, creator of the USPEX algorithm and professor at Stony Brook University.

Supervisor: Artem Oganov

Detailed information is avalaible on our international website.

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