Scalability of Quantum Chemical Calculations of Crystalline Materials Using "Tornado" Supercomputer in South Ural State University

Technical results of multiscale modeling crystalline materials different structure and composition has been presented discussed. The scalability types quantum chemical calculations using resources "Tornado" supercomputer studied. Such tasks are extremely relevant in the field properties crystals carbon materials. range reported for systems size, composition, symmetry level framework density functional theory with atomic basis sets. A list recommendations formulated presenting optimal parameters material science on way to digital twin design. Analysis calculation time performed. simple such as 3D silicon-substituted graphite well complex consisting surfaces (nanotube graphene layer) Bisphenol diglycidyl ether molecule a surface. It is revealed that large most critical condition increase size temporary files number nodes leading possible failure calculation. was shown vibration significantly lower than search energetically preferable no matter how many atoms located elementary part cell computed structure.