Localized orbital scaling correction for systematic elimination of delocalization error in density functional approximations

Author:

Li Chen1,Zheng Xiao23,Su Neil Qiang1,Yang Weitao145ORCID

Affiliation:

1. Department of Chemistry, Duke University, Durham, NC 27708, USA

2. Synergetic Innovation Center of Quantum Information and Quantum Physics, Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei 230026, China

3. CAS Center for Excellence in Nanoscience, University of Science and Technology of China, Hefei 230026, China

4. Department of Physics, Duke University, Durham, NC 27708, USA

5. Key Laboratory of Theoretical Chemistry of Environment, School of Chemistry and Environment, South China Normal University, Guangzhou 510006, China

Abstract

Abstract The delocalization error of popular density functional approximations (DFAs) leads to diversified problems in present-day density functional theory calculations. For achieving a universal elimination of delocalization error, we develop a localized orbital scaling correction (LOSC) framework, which unifies our previously proposed global and local scaling approaches. The LOSC framework accurately characterizes the distributions of global and local fractional electrons, and is thus capable of correcting system energy, energy derivative and electron density in a self-consistent and size-consistent manner. The LOSC–DFAs lead to systematically improved results, including the dissociation of cationic species, the band gaps of molecules and polymer chains, the energy and density changes upon electron addition and removal, and photoemission spectra.

Funder

National Science Foundation

Ministry of Science and Technology of China

National Natural Science Foundation of China

Chinese Academy of Sciences

Fundamental Research Funds for Chinese Central Universities

Center for Computational Design of Functional Layered Materials

Publisher

Oxford University Press (OUP)

Subject

Multidisciplinary

Cited by 121 articles. 订阅此论文施引文献 订阅此论文施引文献,注册后可以免费订阅5篇论文的施引文献,订阅后可以查看论文全部施引文献

同舟云学术

1.学者识别学者识别

2.学术分析学术分析

3.人才评估人才评估

"同舟云学术"是以全球学者为主线,采集、加工和组织学术论文而形成的新型学术文献查询和分析系统,可以对全球学者进行文献检索和人才价值评估。用户可以通过关注某些学科领域的顶尖人物而持续追踪该领域的学科进展和研究前沿。经过近期的数据扩容,当前同舟云学术共收录了国内外主流学术期刊6万余种,收集的期刊论文及会议论文总量共计约1.5亿篇,并以每天添加12000余篇中外论文的速度递增。我们也可以为用户提供个性化、定制化的学者数据。欢迎来电咨询!咨询电话:010-8811{复制后删除}0370

www.globalauthorid.com

TOP

Copyright © 2019-2024 北京同舟云网络信息技术有限公司
京公网安备11010802033243号  京ICP备18003416号-3