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2019•Acta NumericaRequires access

Numerical methods for Kohn–Sham density functional theory

Lin Lin, Jianfeng Lu, Lexing Ying

Open publisher page 54 citations

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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What this paper is about

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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OpenAlex reports 54 citations for this work. Citation counts describe recorded attention and do not establish research quality.

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Available 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.

Key concepts: Kohn–Sham equations, Density functional theory, Computer science, Focus (optics), Electronic structure, Functional theory, Statistical physics, Physics

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