GPU-calculations is modern, effective, and fastest way for "ab-initio" mathematical modeling of nanostructures, and, in particular, a properties of nanostructures. This article consist some results of ab-initio research for hardness propert ...
Read MoreGPU-calculations is modern, effective, and fastest way for "ab-initio" mathematical modeling of nanostructures, and, in particular, a properties of nanostructures. This article consist some results of ab-initio research for hardness properties of several stable binary compounds. It is a combinations of Al, Si, Mg, Cu, and Fe in "fcc", "nacl", "cu2mg", "mgcu2", "zns", "caf2", "cscl", "alfe3", and other structures (B1, B2, B3, C1, C15, A15, D03, L12, ...). We find an equilibrium volumes, elastic moduli, and total energy per atom for most stable compounds and compare this ab-initio simulations and experimental data.
Also we estimated a increase of performance coefficient, for GPU-calculations with CUDA technology. All calculations performed on GPAW and Abinit software, based on DFT, and their GPU-versions.
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