Math @ Duke
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Publications [#346699] of Jianfeng Lu
Papers Published
- Lin, L; Lu, J; Ying, L, Numerical methods for Kohn-Sham density functional theory,
Acta Numerica, vol. 28
(May, 2019),
pp. 405-539 [doi]
(last updated on 2024/04/22)
Abstract: 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.
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