Density functionals based on the mathematical structure of the strong-interaction limit of DFT

IF 16.8 2区 化学 Q1 CHEMISTRY, MULTIDISCIPLINARY Wiley Interdisciplinary Reviews: Computational Molecular Science Pub Date : 2022-08-29 DOI:10.1002/wcms.1634
Stefan Vuckovic, Augusto Gerolin, Timothy J. Daas, Hilke Bahmann, Gero Friesecke, Paola Gori-Giorgi
{"title":"Density functionals based on the mathematical structure of the strong-interaction limit of DFT","authors":"Stefan Vuckovic,&nbsp;Augusto Gerolin,&nbsp;Timothy J. Daas,&nbsp;Hilke Bahmann,&nbsp;Gero Friesecke,&nbsp;Paola Gori-Giorgi","doi":"10.1002/wcms.1634","DOIUrl":null,"url":null,"abstract":"<p>While in principle exact, Kohn–Sham density functional theory—the workhorse of computational chemistry—must rely on approximations for the exchange–correlation functional. Despite staggering successes, present-day approximations still struggle when the effects of electron–electron correlation play a prominent role. The limit in which the electronic Coulomb repulsion completely dominates the exchange–correlation functional offers a well-defined mathematical framework that provides insight for new approximations able to deal with strong correlation. In particular, the mathematical structure of this limit, which is now well-established thanks to its reformulation as an optimal transport problem, points to the use of very different ingredients (or features) with respect to the traditional ones used in present approximations. We focus on strategies to use these new ingredients to build approximations for computational chemistry and highlight future promising directions.</p><p>This article is categorized under:\n </p>","PeriodicalId":236,"journal":{"name":"Wiley Interdisciplinary Reviews: Computational Molecular Science","volume":"13 2","pages":""},"PeriodicalIF":16.8000,"publicationDate":"2022-08-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/wcms.1634","citationCount":"13","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Wiley Interdisciplinary Reviews: Computational Molecular Science","FirstCategoryId":"92","ListUrlMain":"https://onlinelibrary.wiley.com/doi/10.1002/wcms.1634","RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 13

Abstract

While in principle exact, Kohn–Sham density functional theory—the workhorse of computational chemistry—must rely on approximations for the exchange–correlation functional. Despite staggering successes, present-day approximations still struggle when the effects of electron–electron correlation play a prominent role. The limit in which the electronic Coulomb repulsion completely dominates the exchange–correlation functional offers a well-defined mathematical framework that provides insight for new approximations able to deal with strong correlation. In particular, the mathematical structure of this limit, which is now well-established thanks to its reformulation as an optimal transport problem, points to the use of very different ingredients (or features) with respect to the traditional ones used in present approximations. We focus on strategies to use these new ingredients to build approximations for computational chemistry and highlight future promising directions.

This article is categorized under:

Abstract Image

查看原文
分享 分享
微信好友 朋友圈 QQ好友 复制链接
本刊更多论文
基于DFT强相互作用极限数学结构的密度泛函
虽然在原理上是精确的,但Kohn-Sham密度泛函理论——计算化学的主力——必须依赖于交换相关泛函的近似。尽管取得了惊人的成功,但当电子-电子相关的影响发挥突出作用时,目前的近似仍然很困难。电子库仑斥力完全支配交换相关函数的极限提供了一个定义良好的数学框架,为能够处理强相关性的新近似提供了见解。特别是,这个极限的数学结构,由于其作为最优运输问题的重新表述,现在已经得到了完善,它指出了与目前近似中使用的传统成分(或特征)截然不同的成分(或特征)的使用。我们专注于使用这些新成分来构建计算化学近似的策略,并强调未来有希望的方向。本文分类如下:
本文章由计算机程序翻译,如有差异,请以英文原文为准。
求助全文
约1分钟内获得全文 去求助
来源期刊
Wiley Interdisciplinary Reviews: Computational Molecular Science
Wiley Interdisciplinary Reviews: Computational Molecular Science CHEMISTRY, MULTIDISCIPLINARY-MATHEMATICAL & COMPUTATIONAL BIOLOGY
CiteScore
28.90
自引率
1.80%
发文量
52
审稿时长
6-12 weeks
期刊介绍: Computational molecular sciences harness the power of rigorous chemical and physical theories, employing computer-based modeling, specialized hardware, software development, algorithm design, and database management to explore and illuminate every facet of molecular sciences. These interdisciplinary approaches form a bridge between chemistry, biology, and materials sciences, establishing connections with adjacent application-driven fields in both chemistry and biology. WIREs Computational Molecular Science stands as a platform to comprehensively review and spotlight research from these dynamic and interconnected fields.
期刊最新文献
Issue Information Embedded Many-Body Green's Function Methods for Electronic Excitations in Complex Molecular Systems ROBERT: Bridging the Gap Between Machine Learning and Chemistry Advanced quantum and semiclassical methods for simulating photoinduced molecular dynamics and spectroscopy Computational design of energy-related materials: From first-principles calculations to machine learning
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
现在去查看 取消
×
提示
确定
0
微信
客服QQ
Book学术公众号 扫码关注我们
反馈
×
意见反馈
请填写您的意见或建议
请填写您的手机或邮箱
已复制链接
已复制链接
快去分享给好友吧!
我知道了
×
扫码分享
扫码分享
Book学术官方微信
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术
文献互助 智能选刊 最新文献 互助须知 联系我们:info@booksci.cn
Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。
Copyright © 2023 Book学术 All rights reserved.
ghs 京公网安备 11010802042870号 京ICP备2023020795号-1