关键词: 高性能计算应用, 材料科学, 并行计算

Abstract:  High performance computing is a powerful tool to understand composition-structure-property relationships in materials. Density functional theory is mainly used to study the materials from atomistic scale to micrometer scale in the computational simulation of materials science, and is parallelized over k-points, bands and plane wave in many computing softwares of materials science with high parallel efficiency. Paralleling over k-points can be scaled well but has poor performance for big unit cell. Paralleling over bands has better efficiency for small or middle size of unit cell. Paralleling over plane wave has better performance but poor scalability for big size of unit cell, and relies on global communication over whole CPU. Rewriting or redesigning computing softwares of materials science to take full advantage of the latest hardware technology such as accelerator or many-core technology has become a recent trend.

Key words: high performance computing application, materials science, parallel computing