The International Scientific School “Combined Topological and DFT Methods for Prediction of New Materials II”: results 
18 July 2016

20160718-02Samara Center for Theoretical Materials Science successfully conducted the International Scientific School “Combined Topological and DFT Methods for Prediction of New Materials II”. During the first ten days of July SCTMS held two scientific and academic events: the International workshop “Applications of topological methods in materials science” (July 1-2) and the International scientific school (July 4-10).

The present school has the same title as the previous one conducted by SCTMS in 2015. Both schools continued the educational activity that was initiated in 2008. The main school lecturers have a wide experience of conducting such schools worldwide. The school 2016 has its peculiarities and novelties. The organizers remained the same - SCTMS and the Commission on Mathematical and Theoretical Crystallography of the International Union of Crystallography, as well as the methods stated in the title - topological and quantum - that are applied for the analysis of properties of substances and materials. Both methods being constantly elaborated open new possibilities for materials science experts.

SCTMS researchers implement topological method in ToposPro, a software package being developed under scientific supervision of Prof. Vladislav Blatov, that enables to predict theoretical possibility of chemical compounds with given properties. Prof. Blatov, a principal developer of ToposPro, acquainted participants of several scientific schools with the principles of ToposPro operation. The second, DFT method (DFT, Density Functional Theory), allows calculating electronic structure of particles (molecules, condensed matter). SCTMS research team develop combined application of topological and quantum methods. Such approach discovers new opportunities for prediction of new materials.

The school began with two-day workshop “Applications of topological methods in materials science”. The workshop was aimed at attracting ToposPro users and creating international discussion platform for sharing their experience in ToposPro application, research findings and achievements. The workshop was organized in a format of mini-conference where SCTMS representatives and foreign researchers presented their reports ( “The main difference of the present school from the previous one is in that we invited not only new users of ToposPro, but also those who actively apply it in scientific research, - comments Prof. Blatov. - There are graduate and postgraduate students among the participants, as well as professors with whom we cooperate. Our colleagues feel the need to master topological and quantum methods. That is why our school is so representational; some participants have a PhD degree”. Forty-five researchers took part in the school; sixteen of them came from abroad. The participants represented Federal University of Rio de Janeiro, Federal Polytechnic School of Lausanne, University of Leipzig, University of Hamburg, Materials Science Institute of Madrid, University of Sussex, University of Milan, University of Padova, University of Turin, Istituto Tecnico Industriale Statale Nullo Baldini, University of Delhi, Tribhuvan University, Lomonosov Moscow State University, Skolkovo Institute of Science and Technology, South Ural State University, A.N. Frumkin Institute of Physical Chemistry and Electrochemistry of RAS, Institute of Problems of Chemical Physics of RAS, A.E. Arbuzov Institute of Organic and Physical Chemistry of Kazan Scientific Center of RAS., University of Delhi, 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 school «Combined Topological and DFT Methods for Prediction of New Materials II» was an intensive training course on TopoPro and the related methods. Such scientific meetings promote fruitful scientific cooperation and encourage participants towards new experiments, findings and research papers.

“I’m glad that we managed to gather together so many participants from around the world who have never met before, - says the scientific advisor of SCTMS Prof. Davide Proserpio. – It is a pleasure to see how the scientists, who cited each other in research papers, can discuss the scientific issues they work at. I’m happy to initiate such fruitful communication”.

However, scientific schools are not the entire educational activity. SCTMS regularly holds webinars for all interested in materials science. “We plan to involve more lecturers. Prof. Davide Proserpio and I have already conducted a series of webinars. We’re intend to attract more scientists from foreign laboratories in online lecturing”.