理论物理交流平台系列报告——高兴誉副研究员

发布日期:2019-06-11 作者:    编辑:康瑶    来源:

应物理学院赵继泽教授邀请,北京应用物理与计算数学研究所高兴誉副研究员到我院进行学术交流,并作报告。欢迎广大师生届时参加!

题目:Applicability of Kerker preconditioning scheme to the self-consistent density functional theory calculations of inhomogeneous systems

时间:2019年6月14日(周五)10:00

地点:格致楼3016

联系人:赵继泽(电话18519187952)

摘要:The Kerker preconditioner, based on the dielectric function of homogeneous electron gas, is designed to accelerate the self-consistent field (SCF) iteration in the density functional theory calculations. However, a question still remains regarding its applicability to the inhomogeneous systems. We develop a modified Kerker preconditioning scheme which captures the long-range screening behavior of inhomogeneous systems and thus improves the SCF convergence. The effectiveness and efficiency is shown by the tests on long-z slabs of metals, insulators, and metal-insulator contacts. For situations without a priori knowledge of the system, we design the a posteriori indicator to monitor if the preconditioner has suppressed charge sloshing during the iterations. Based on the a posteriori indicator, we demonstrate two schemes of the self-adaptive configuration for the SCF iteration.

报告人简介

高兴誉,男,1981年12月生,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,就职于北京应用物理与计算数学研究所,主要从事大规模第一性原理模拟的计算方法研究。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。