演讲人Speaker：   上海交通大学数学科学学院 徐振礼 教授

题目Title: Random Batch Ewald and Sum-of-Gaussians Methods for Molecular Dynamics Simulations

时间Date：2023年 5月 5 日       Time：14:00–15:00

地点Venue：腾讯会议154-251-224

链接：https://meeting.tencent.com/dm/0izMFrlKEOEM 

内容摘要Abstract： 

The development of efficient methods for long-range systems plays important role in all-atom simulations of biomolecules and materials. We present a random-batch Ewald (RBE) and a random-batch sum-of-Gaussians (SOG) methods for molecular dynamics simulations of particle systems with long-range Coulomb interactions. These algorithms take advantage of the random minibatch strategy for the force calculation between particles, leading to an order N algorithm. By the Ewald or the SOG splitting of the Coulomb kernel, the random importance sampling is employed in the Fourier part such that the force variance can be reduced. Thus, it avoids the use of the FFT and greatly improves the scalability of the molecular simulations. We present the comparison between different approaches and the progress of software development. Numerical results are presented to show the attractive performance of the algorithm, including the superscalability for large-scale simulations.

个人简介(About the speaker):

徐振礼，中国科学技术大学本科、硕士和博士。曾任美国北卡罗莱纳大学夏洛特分校博士后，德国斯图加特大学洪堡学者。2010年加入上海交通大学任特别研究员，2016年晋升正教授，2019-2021年任数学科学学院副院长，2021年起任教务处副处长。2010 年获得教育部新世纪优秀人才计划，2012年入选中组部青年拔尖人才计划。担任AAMM、CMS和MCA等杂志编委。研究方向为快速算法和高性能计算、多体现象的建模和分析、分子动力学算法和偏微分方程的数值方法等等。