Kohn–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.

中文翻译：

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Kohn-Sham 密度泛函理论的数值方法

Kohn-Sham 密度泛函理论 (DFT) 是应用最广泛的电子结构理论。尽管在过去的几十年中取得了重大进展，但 Kohn-Sham DFT 问题的数值解仍然具有挑战性，尤其是对于大型系统。在本文中，我们回顾了基础以及最先进的数值方法，并关注 DFT 的独特数值挑战。