报告题目:Large-scale first-principles molecular dynamic simulations for threshold displacement energy calculations of metals

时间：11月19日下午3:30—4:30

地点：学院南路学术会堂603

报告摘要：

The first-principles molecular dynamic simulation is a feasible way to predict the threshold displacement energy (TDE) of materials. But it is baffled by the space and time scale limit for metals. Therefore we develop three high-performance enabling methods containing adaptive time stepping, wave functions alignment and more parallel scalable FFT. In the calculations of threshold displacement energy of zirconium, we utilize the three key techniques to realize the first-principles molecular dynamic simulations of 9600 valence electrons and 1 picosecond on the Tianhe-2 supercomputer. This is a joint work with Jun Fang, Han Wang and Deye Lin.

报告人简介：

高兴誉，博士，副研究员，北京应用物理与计算数学研究所/高性能数值模拟软件中心/计算物理重点实验室，主要从事第一性原理的高效能算法研究和软件研制，作为骨干参与了国家973、863等重大研究项目，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。