International scientific school “Combined Topological and DFT Methods for Prediction of New Materials” 
5 October 2015

003From 15th to 20th of September, 2015 the International scientific school “Combined Topological and DFT Methods for Prediction of New Materials” was held at Samara State University. Samara Center for Theoretical Materials Science (SCTMS), Samara State University and the International Union of Crystallography organized the school.

The School gathered together postgraduate students and young researchers from Russia, Germany, Italy, Great Britain, India, South Korea and Vietnam. The participants represented Friedrich Schiller University (Jena), TU Bergakademie Freiberg, University of Delhi, Gyeongsang National University, University of Padova, Vietnam National University, Cardiff University, Indian Institute of Science Education and Research, South Ural State University, V.S. Sobolev Institute of Geology and Mineralogy RAS, Nikolaev Institute of Inorganic Chemistry RAS, Lomonosov Moscow State University.

The program of the school was highly topical and included lectures, practical trainings and individual consultations. Among the lecturers during the school was the leading scientist of SCTMS Prof. Davide M. Proserpio (University of Milan, Italy), the director of SCTMS Prof. Vladislav Blatov, the head of SCMTMS Laboratory of Mathematical Modeling of Materials Prof. Vladimir Saleev as well as young scientists of SCTMS Aleksandra Shipilova and Artem Kabanov. They closely worked with the participants, answered their questions and provided expertise on various topics of materials science and research methods.

The program of the school was focused on two main methods for prediction of new materials. Topological approach is widely applied by Samara researchers who have been developed Topos program package under scientific supervision of director of Samara Center for Theoretical Materials Science Prof. Vladislav Blatov. At present SCTMS research team is working on its improvement. Topos program package enables to predict theoretical possibility of chemical compound with the given properties. Another approach – DFT-methods (DFT, Density Functional Theory) allows calculating electronic structure of particles (molecules, condensed matter).

Prof. Vladislav Blatov notices that combined application of topological and quantum methods discovers new horizons in Materials Science. In particular, cross-disciplinary application of quantum method in Chemistry and Physics is principally new approach which the researchers of SCTMS develop successfully. For example, research fellow of the Center Artem Kabanov is engaged in elaboration of the effective system of energy storage. He simulates chemical and physical processes of such systems on atomic level and seeks for replacement of lithium widely used for production of modern batteries. The world’s biggest technological corporations are interested in the research results, because lithium stocks in the world are very limited while number of electronic devices with batteries constantly increases. The research of Artem Kabanov aroused great interest and discussion among the school participants.

It’s worth noting that school-2015 is not the first one for SCTMS team. Such schools have been conducted from 2008 in the USA, France, Switzerland, Italy, Germany, and Spain. Several schools in Sweden, China, and South Korea were organized without direct participation of Samara scientists, but with our support and programs.

Thanks to Mega grant of the Russian Federation Government we have an opportunity to organize such scientific schools in Russia. As a result, we successfully conducted two schools (Russian and international) in 2014 and the International scientific school “Combined Topological and DFT Methods for Prediction of New Materials”.

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