Journal ArticleNumerical methods for Kohn–Sham density functional theoryLin, Lin; Lu, Jianfeng; Ying, LexingKohn–Sham density functional theory (DFT) is the most widely used electronic structure theory. Despite significant progress in the past few decades, the numerical solution of Kohn–Sham DFT problems remains challenging, especially for large-scale systems. In this paper we review the basics as well as state-of-the-art numerical methods, and focus on the unique numerical challenges of DFT.2019-05-0110146743Acta Numerica28405 to 5390962-4929https://doi.org/10.1017/S09624929190000471652330National Science Foundation