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Numerical methods for Kohn-Sham density functional theory. (English) Zbl 07099162
Summary: 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.

65 Numerical analysis
Full Text: DOI
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