Scientific advisor of SCTMS is Prof. Davide M. Proserpio, director of SCTMS is Prof. Vladislav A. Blatov
Among the areas of work carried out by SCTMS are:
- development of new software for modeling new materials and intelligent analysis of experimental data;
- creation of a new generation of electronic databases for heuristic prediction of the physical properties of solids;
- development of an expert system for effective search for materials with specified properties;
- organization of a computer center for calculations of solids using quantum mechanical methods;
- creation and support of an Internet portal on theoretical materials science;
- organization of schools, workshops, seminars on theoretical materials science.
The first direction includes the development of innovative methods for analyzing experimental information in crystallographic databases and predicting the properties of new materials using original heuristic algorithms. In this part, we rely on the ToposPro software package, which has been being developed by our specialists for more than 35 years. Currently, work is underway to improve the ToposPro software package, supply it with new heuristic algorithms and transform it into an expert system inference engine. We are currently developing a knowledge base of the TopCryst expert system, which includes collections of ToposPro topological databases, which are complemented by databases of correlations between the chemical, geometric and topological properties of crystal structures. The created expert system, the elements of which are already publicly available on the TopCryst website, will be able to predict possible geometric and topological motifs of atomic configurations, both finite (molecules, clusters, oligomers) and periodic (chain, layered or framework polymer groups). As a result, it is now possible to successfully predict possible structures of solids of a given chemical composition, calculate a number of physical properties for a given crystal structure or group of structures, search for structures with a given set of geometric and topological properties, and search for structurally similar substances.
The second direction is to integrate the expert system with software packages for quantum mechanics of solids. The software interface being developed already allows the user to search for all known structures similar to this one, the properties of which were determined by quantum mechanical methods, and to carry out precision quantum mechanical calculations of known structures that may have important properties according to the recommendations of the expert system.
The third direction consists of experimental verification of theoretical predictions of new materials in collaboration with the department of “General and Inorganic Chemistry”, the head of which is also Professor V. Blatov. Experimental work is being carried out on three classes of materials: metal-organic frameworks, ionic conductors and intermetallic compounds. In addition, work has recently begun on multiscale modeling of porous materials and composites, including metamaterials.
Components of the computer base of the SCTMS:
- a web server that provides access to all information and educational resources combined into an Internet portal on theoretical materials science;
- high-performance computing cluster (with total performance ≈35TFLOPS, more than 1500 x86_64 cores, ≈13 TB RAM, total storage capacity - 60 TB). The cluster performs quantum mechanical calculations using programs such as VASP, Crystal, Wien2k, Siesta, Quantum Espresso, GAUSSIAN09, LAMMPS, CP2K, etc.;
- workstations on which the research group of the SCTMS performs calculations in the ToposPro program.
Laboratory of Crystal Chemistry and Crystal Design
Geometric-topological methods in crystal chemistry and materials science. Among the main areas of work of the laboratory are the development of unique software for modeling new materials and intelligent analysis of experimental data; creation of a new generation of electronic databases for heuristic prediction of the physical properties of solids; development of the first expert systems in materials science for the effective search for materials with specified properties, development of Internet services for online access.
Laboratory of Mathematical Modeling of Materials
Computer modeling of the physical properties of materials at the atomic-molecular level using molecular dynamics and Monte Carlo methods; quantum mechanical ab initio calculations in quantum chemistry and solid state physics; modeling and description of the properties of small-sized, nanoscale and macrostructures, including metamaterials.
Parallel Computing Laboratory
Providing conditions for solving computational problems within the framework of the center's research activities.
Laboratory of Synthesis of New Crystalline Materials
Work on the synthesis of new materials, the modeling of which was carried out using developed theoretical methods.
Top 10 magazines in which articles by the SCTMS employees were published (rating by impact factor on the date of publication)
1. Chemical Reviews (IF 46.568)
2. Nature (IF 38.138)
3. Advanced Materials (IF 21.950)
4. Accounts of Chemical Research (IF 20.268)
5. Advanced Functional Materials (IF 18.808)
6. Journal of the American Chemical Society (IF 16.383)
7. Nano Letters (IF 12.262) 8. Nature Communications (IF 12.124)
9. Angewandte Chemie (IF 11.709)
10. Chemistry of Materials (IF 9.890)