Computational Math Reports——Electronic structure calculations for metallic systems
主 题: Computational Math Reports——Electronic structure calculations for metallic systems
报告人: Xingyu Gao (Institute of Applied Physics and computational Mathematics)
时 间: 2017-11-16 15:00-16:00
地 点: Room 1479, Sciences Building No. 1
Abstract: It is a usual practice to calculate the occupied orbitals for semiconducting, insulating or isolated systems. It differs significantly in metallic systems and partial occupancies have to be included at the same time. In the language of optimization, this is an ill-conditioning problem with partial occupancies treated as additional variational degrees of freedom. We will find the origin of the conditioning problem related to metallic systems and discuss specific strategies for it. An alternative approach is the self-consistent iteration. One reason why the self-consistent schemes are efficient lies probably in the fact that both subproblems can be preconditioned well with plane wave basis. Combining our recent work, we would like to share our understanding of the preconditioning techniques. Besides, we will introduce some computational issues of our concern, such as optimization of atomic positions and modeling of disordered matter.
Bio: 高兴誉，北京应用物理与计算数学研究所高性能计算中心的副研究员。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、中物院高性能数值模拟软件中心金属材料团队，主要从事大规模第一性原理的算法研究和软件研制。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，2015年获军队科技进步一等奖。
