题目：Towards efficient numerical simulations in density functional theory

时间：2021年12月17日下午4:00-5:30

地点：腾讯会议222 128 000

摘要：In this talk, the background and recent development of numerical methods for density functional theory will be briefly reviewed first. Then focusing on efficiency of simulations, several numerical issues such as convergence of SCF iteration, adaptive mesh methods, orthonormalization constraint for wavefunctions, parallel computing, will be introduced. The solutions of above issues, within our h-adaptive finite element framework, will be described in detail. Numerical experiments show the effectiveness, as well as some potential issues of our method.

报告人简介：

胡光辉博士目前为澳门大学科技学院数学系副教授。研究领域为偏微分方程数值方法 的设计分析、算法的高性能实现、及在计算流体力学、密度泛函理论等问题中的应用，发表 研究论文 30 余篇。目前主持国家自然科学基金、澳门科技发展基金等多个项目，为 SCI 杂 志 Commun. Comput. Phys. 及 Advan. Appl. Math. Mech. 编委。

 

许昌学院科研处、学科办、数理学院