This paper contains the information about the investigation of two-dimensional
MoS2 structure with vacancy clusters within the framework of basic Grid computing
approaches. Simulation results of electron density and band diagram are presented. All
the calculations were performed using Vienna Ab initio Simulation Package (VASP) with
the multiprocessor computer complex (supercomputer) SKIF K1000.
Keywords: two-dimensional MoS2 structure; computer simulation; Grid computing approache; electron density; band diagram; VASP
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