https://www.elibrary.ru/title_about_new.asp?i Materials physics and mechanics Механика и физика материалов 1605-8119 8 Ab initio simulation of two-dimensional MoS2 with vacancy clusters using GRID technologies Ab initio simulation of two-dimensional MoS2 with vacancy clusters using GRID technologies Kozlova Zelenina Belarusian State University of Informatics and Radioelectronics 01 07 2014 20 1 51 55

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.

 two-dimensional MoS2 structure computer simulation Grid computing approache electron density band diagram VASP