informational computational infrastructure for research and educational organizations.

The traditional approach to the creation of new materials and technologies based on prototype development followed by the introduction of modifications into the prototype after its testing is time-consuming and expensive. In this approach, simulation is in many cases used to describe the experimental data obtained and to extrapolate these data using particular model approximation. In this case, the researcher must not understand the detailed mechanism of the process at the atomic level. Therefore, he or she cannot utilize abundant information on the properties of materials and processes gained in fundamental scientific research.

Progress in theoretical methods, the development of efficient computational algorithms, the continuous exponential growth of computer resources and recent advances in massively parallel computing have made possible an alternative approach. This approach implies an a priori simulation of materials’ properties and processes based on the detailed understanding of the structure and mechanisms at the atomic level. In this approach, simulation precedes prototype development, which significantly reduces the number of experimental tests and, hence, development cost and time and innovation risks.