Title: On efficiently solving all-electron Kohn-Sham equation
Speaker:Guanghui Hu, University of Macau
Date:2018/12/24, Friday, 10:00-11:00
Venue:数学楼307教室
Abstract: With the development of the hardware, the numerical study on the all-electron Kohn-Sham equation has been attracting more and more attention, which potentially would play an important role in studying a variety of physical phenomena such as high harmonic generation. In this talk, towards the efficient numerical solver for the all-electron Kohn-Sham equation, an adaptive finite element framework will be introduced, as well as several numerical challenges. In addition, a C++ library called AFEABIC will be described in detail based on our numerical method. A number of numerical examples show the effectiveness of our method and library. Finally, further improvement will be discussed.