Ab initio simulation of two-dimensional MoS2 with vacancy clusters using GRID technologies


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.