报告题目：Random Batch Molecular Dynamics
报告人： 徐振礼
报告时间： 10月30日 11:00
报告地点： 卓越楼 810
报告摘要：The development of efficient methods for long-range systems plays important role in all-atom simulations of biomolecules and materials science. This talk reviews recent progress of random batch molecular dynamics, including random-batch Ewald and random-batch sum-of-Gaussians (SOG) method, together with the package development. These algorithms take advantage of the stochastic approximation for the force calculation between particles, leading to an order N algorithm. It is based on the Ewald or the SOG splitting of the Coulomb kernel and the random importance sampling is employed for the Fourier part, thus avoiding the use of the FFT and achieving the super scalability of molecular simulations, resulting in 1 order of magnitude faster than classical lattice-based methods. Numerical and application examples are presented to show the attractive performance of our methods.
报告人简介：徐振礼，上海交通大学特别研究员，国家自然科学基金杰出青年基金获得者，入选中组部青年拔尖人才计划，新世纪优秀人才计划，担任AAMM、CMS和MCA等杂志编委。曾获国家级教学成果奖、上海市自然科学一等奖等。研究方向为快速算法和高性能计算、分子动力学算法和偏微分方程的数值方法等，发表80多篇研究论文。