腾讯会议 ID：842 197 065

会议链接：https://meeting.tencent.com/s/TJHULOxf380W

In this talk, we will introduce an extended gradient flow based Kohn-Sham density functional theory (DFT) model. Based on an extended gradient flow proposed in this paper, we propose a gradient flow based Kohn-Sham density functional theory model. We prove that our gradient flow based model is orthogonality preserving. We then prove that the extended gradient flow has an exponential decay over time t, and the critical point is a local minimizer of the Kohn-Sham energy functional. For this new model, we propose a midpoint scheme to carry out the temporal discretization, which is proven to be of orthogonality preserving, too. We finally report a number of numerical experiments to validate our theory. This is a joint work with Qiao Wang and Aihui Zhou.