报告题目 (Title)：Kohn-Sham 广义特征值问题的一种新的分裂方法 （A novel splitting method for the generalized eigenvalue problem from Kohn-Sham equation）
报告人 (Speaker)： 况阳 副教授 (广东工业大学)
报告时间 (Time)：2024年10月30日（周三）11:00
报告地点 (Place)： 校本部GJ304
邀请人(Inviter)：秦晓雪
报告摘要：We propose a novel eigenpair-splitting method, inspired by the divide-and-conquer (DAC) strategy, for solving the generalized eigenvalue problem arising from the Kohn-Sham equation. Unlike the commonly used domain decomposition approach in DAC, which solves the problem on a series of subdomains, our eigenpair-splitting method focuses on solving a series of subequations defined on the entire domain. This method is realized by integrating two key techniques: a multi-mesh strategy for generating approximate spaces for the subequations, and a soft-locking technique that allows for the independent solution of eigenpairs. Numerical experiments, including those involving the HOMO-LUMO gap, demonstrate the potential of the eigenpair-splitting method to enhance simulation efficiency. Furthermore, we discuss the optimal strategy for grouping eigenpairs and outline possible future improvements to the proposed method.