High-performance Full-atomistic Simulation of Optical Thin Films

Abstract

The experimental study of the dependence of thin film properties on the deposition conditions may be still a great challenge. Today the progress in high performance computing allows one to perform the investigation of these dependencies on the atomistic level using the classical molecular dynamics (MD) simulation. In the present work the computational cost and efficiency of classical full-atomistic simulation of thin film deposition process using the Lonmonosov-2 supercomputer facilities is discussed. It is demonstrated that using 512 computational cores of the Lomonosov-2 supercomputer ensures the simulation of thin film cluster with technologically meaningful thickness of an optical film. Because of a relatively slow growth of the simulation time with the increase of film thickness we guess that simulations clusters with thicknesses that are several times higher than the currently achieved thicknesses about one hundred nanometers is quite realistic if the number of available computational cores will be increased up to several thousands.