报告题目：Towards Efficient Numerical Simulations in Density Functional Theory

报告时间：2021-12-22  10:30 - 11:30

报告人：胡光辉 副教授 澳门大学科技学院

ZOOMID：561 420 9883  密码：202112

报告入口：https://zoom.us/j/5614209883?pwd=WVlla2oyaThaWlBTZmd5WmF5OEVCdz09

Abstract：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.