A parallel customer FFT and extrapolation of wave functions in large-scale first-principles calculations
主 题: A parallel customer FFT and extrapolation of wave functions in large-scale first-principles calculations
报告人: 高兴誉 (北京应用物理和计算数学研究所)
时 间: 2016-11-02 15:30 - 16:30
地 点: 理科一号楼 1114
The first-principles molecular dynamic simulation is a feasible way to predict the threshold displacement energy (TDE) of materials. Actually it is baffled by the space and time scale limit for metals. Therefore we develop two high-performance oriented methods for wave functions in solving the Kohn-Sham equations: a more parallel scalable FFT and optimal extrapolation order for the initial guess at next time step. Armed with adaptive time stepping, we estimate the threshold displacement energy of zirconium by large-scale first-principles calculations. We utilize CESSP to realize the calculations of about 100 tasks on the Tianhe-2 supercomputer in 3 months, where each task is the first-principles molecular dynamic simulation of 9600 valence electrons and 1 picosecond. Compared to classical molecular dynamic simulations, we arrive at the results closest to most recent experiment. This is joint work with Jun Fang, Han Wang and Deye Lin.
报告人：
高兴誉，1981年12月生，2009年毕业于中科院数学与系统科学研究院，获博士学位，现就职于北京应用物理与计算数学研究所高性能计算中心和中物院高性能数值模拟软件中心金属材料团队，副研究员，主要从事第一性原理的算法研究和软件研制，研究成果发表在 Journal of Computational Physics、Journal of Chemical Physics、Computer Physics Communications等期刊上，在2011年和2013年两次获得全国高性能计算学术年会优秀论文奖，在2015年获军队科技进步一等奖。
