{"title":"Kohn-Sham密度泛函理论的数值方法","authors":"Lin Lin, Jianfeng Lu, Lexing Ying","doi":"10.1017/S0962492919000047","DOIUrl":null,"url":null,"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.","PeriodicalId":48863,"journal":{"name":"Acta Numerica","volume":"28 1","pages":"405 - 539"},"PeriodicalIF":16.3000,"publicationDate":"2019-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1017/S0962492919000047","citationCount":"24","resultStr":"{\"title\":\"Numerical methods for Kohn–Sham density functional theory\",\"authors\":\"Lin Lin, Jianfeng Lu, Lexing Ying\",\"doi\":\"10.1017/S0962492919000047\",\"DOIUrl\":null,\"url\":null,\"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.\",\"PeriodicalId\":48863,\"journal\":{\"name\":\"Acta Numerica\",\"volume\":\"28 1\",\"pages\":\"405 - 539\"},\"PeriodicalIF\":16.3000,\"publicationDate\":\"2019-05-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://sci-hub-pdf.com/10.1017/S0962492919000047\",\"citationCount\":\"24\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Acta Numerica\",\"FirstCategoryId\":\"100\",\"ListUrlMain\":\"https://doi.org/10.1017/S0962492919000047\",\"RegionNum\":1,\"RegionCategory\":\"数学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q1\",\"JCRName\":\"MATHEMATICS\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Acta Numerica","FirstCategoryId":"100","ListUrlMain":"https://doi.org/10.1017/S0962492919000047","RegionNum":1,"RegionCategory":"数学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"MATHEMATICS","Score":null,"Total":0}
Numerical methods for Kohn–Sham density functional theory
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.
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.
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