Numerical methods for Kohn–Sham density functional theory

IF 16.3 1区数学 Q1 MATHEMATICS

Acta Numerica Pub Date : 2019-05-01 DOI:10.1017/S0962492919000047

Lin Lin, Jianfeng Lu, Lexing Ying

引用次数: 24

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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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，特别是对于大型系统。在本文中，我们回顾了基础以及最新的数值方法，并重点讨论了DFT的独特数值挑战。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Acta Numerica MATHEMATICS-

CiteScore

26.00

自引率

0.70%

发文量

期刊介绍： Acta Numerica stands as the preeminent mathematics journal, ranking highest in both Impact Factor and MCQ metrics. This annual journal features a collection of review articles that showcase survey papers authored by prominent researchers in numerical analysis, scientific computing, and computational mathematics. These papers deliver comprehensive overviews of recent advances, offering state-of-the-art techniques and analyses. Encompassing the entirety of numerical analysis, the articles are crafted in an accessible style, catering to researchers at all levels and serving as valuable teaching aids for advanced instruction. The broad subject areas covered include computational methods in linear algebra, optimization, ordinary and partial differential equations, approximation theory, stochastic analysis, nonlinear dynamical systems, as well as the application of computational techniques in science and engineering. Acta Numerica also delves into the mathematical theory underpinning numerical methods, making it a versatile and authoritative resource in the field of mathematics.