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Information × Registration Number 0212U002349, 0111U007646 , R & D reports Title Adoption and usage of the grid-technologies for first-principles calculations of the physical properties of metal-based compunds and simulation of the plastic deformation of constructive metals and alloys. popup.stage_title Head Antonov Viсtor Nikolaevich, Registration Date 09-02-2012 Organization G.V. Kyrdyumov Institute for Metall Physics of N.A.S. of Ukraine popup.description2 The OpenMP parallelization of our software suite for first-principles calculations of materials electronic structure and physical properties using the LMTO method has been finished. The specialized grid software ‘EDGeS Bridge Services’ and gLite services necessary for its operation have been implemented on a test level. The results of aluminium plastic deformation simulations based on the molecular dynamics calculations using the service gLite-based grid have been obtained. The results of ab initio theoretical investigation of the electronic structure, magnetic properties and resonant magnetic x-ray scattering in antiferromagnetic LaMnO3 have been obtained using the parallelized LMTO software suite and grid-technologies. The institute grid-cluster computing power has been increased by extra computing node installation. Product Description popup.authors Бекеньов Л.В. Гордієнко Ю.Г. Кучеренко Ю.М. Плотніков М.О. Сіренко В.Т. popup.nrat_date 2020-04-02 Close