Scientific advisor of SCTMS is Prof. Davide M. Proserpio, director of SCTMS is Prof. Vladislav A. Blatov.
Among the activities of the Center are:
- developing novel software for modeling new materials and intelligence analysis of experimental data;
- creating the new generation of electronic databases for heuristic prediction of physical properties of solids;
- developing the expert system for effective search for materials with specified properties;
- organizing the computer center for calculations of physical properties of solids by QM methods;
- creating and supporting the Internet portal on theoretical materials science;
- maintaining on-line forum dedicated to applications of theoretical methods in materials science;
- organizing schools, tutorials and research seminars on theoretical materials science.
The first direction concerns developing innovative methods to analyze experimental data in crystallographic databases and to predict properties of new materials using novel heuristic algorithms. Here we rest upon the TOPOS program package, which we have been developing for over 25 years. At present we’re working at improving ToposPro software package, complementing it with new heuristic algorithms and transforming to the inference engine of the expert system. The knowledge database of the expert system will include TOPOS electronic topological collections, which will be supplied with databases of relations between chemical, geometrical and topological features of crystal structures. The expert system will be able to predict possible geometrical and topological motifs of atomic configurations, both finite (molecules, clusters, oligomers) and periodic (chain, layer or framework polymeric groups). As a result, it is now possible to predict possible structures of solids of a given chemical composition; to compute physical properties for a particular crystal structure or a set of structures; - to perform search for structures with a given set of geometrical and topological properties and - to perform structurally similar substances.
The second direction aimed at integrating the expert system with quantum-mechanical (QM) program packages for solids. The program interface we are develop enables the users to search for all known structures that are similar to a given one whose properties were determined by quantum-mechanical modeling and provide precise quantum-mechanical calculation of known structures that can possess important properties according to the expert system analysis.
The computer division of SCTMS consists of the following components:
- web server, which provides access to all computational tools and education resources united into the Internet portal on theoretical materials science;
- high-performance computing cluster (≈25 TF, ≈12 TB RAM, 60 Tb HDD) with the expert system and quantum-mechanical program packages such as VASP, Crystal, Wien2k, Siesta, Quantum Espresso, GAUSSIAN09, LAMMPS, CP2K and other installed (it performs all calculations and fulfills on-line requests both from the web server and from local workstations);
- computer class of 12 workstations with installed Windows and Linux OS, where the research group of the Center performs all calculations;
- well-equipped conference hall for on-line conferences, lectures, consultations and webinars.