Molecular Dynamics Simulation Calculation Method for Elasticity and Plasticity of Metal Nanostructures

Abstract

With the rapid development of nanotechnology, surface plasmon (SP) of metal nanostructures has become one of the research hotspots in the research of information science, physics, biology, materials science, chemistry, and other interdisciplinary fields. Surface plasmon research is an emerging discipline. In this paper, based on the CPU algorithm and the GPU algorithm for the extraction of pressure and single-atom average potential energy, time tests and error analysis of different molecular scales are carried out. The analytical results show that the absolute and relative errors of pressure and single-atom average potential energy extraction increase with the molecular scale. When the molecular scale reaches 100k, the errors of pressure and single-atom average potential energy reach 0.32 and 0.052, respectively. However, compared with the pressure and single-atom average potential energy extracted by the CPU algorithm, the error of the results extracted by the GPU algorithm is only 1.55% and −1.45%.