Numerical methods for Kohn-Sham density functional theory

Journal Article (Journal Article)

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.

Full Text

Duke Authors

Cited Authors

  • Lin, L; Lu, J; Ying, L

Published Date

  • May 1, 2019

Published In

Volume / Issue

  • 28 /

Start / End Page

  • 405 - 539

Electronic International Standard Serial Number (EISSN)

  • 1474-0508

International Standard Serial Number (ISSN)

  • 0962-4929

Digital Object Identifier (DOI)

  • 10.1017/S0962492919000047

Citation Source

  • Scopus