Influence of the self-interaction error on the structure of the DFT exchange hole
Author:
Publisher
Elsevier BV
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Reference25 articles.
1. Self-Consistent Equations Including Exchange and Correlation Effects
2. Advanced series in physical chemistry;Becke,1995
3. Density‐functional thermochemistry. IV. A new dynamical correlation functional and implications for exact‐exchange mixing
4. Exchange and correlation energy in density functional theory: Comparison of accurate density functional theory quantities with traditional Hartree–Fock based ones and generalized gradient approximations for the molecules Li2, N2, F2
5. Comparison of the Accurate Kohn−Sham Solution with the Generalized Gradient Approximations (GGAs) for the SN2 Reaction F- + CH3F → FCH3 + F-: A Qualitative Rule To Predict Success or Failure of GGAs
Cited by 67 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
1. An assessment of orbital energy corrections for the direct random phase approximation and explicit σ-functionals;Molecular Physics;2022-08-09
2. Delocalization error: The greatest outstanding challenge in density‐functional theory;WIREs Computational Molecular Science;2022-07
3. Study of Self-Interaction Errors in Density Functional Calculations of Magnetic Exchange Coupling Constants Using Three Self-Interaction Correction Methods;The Journal of Physical Chemistry A;2022-03-18
4. Disclosure of Ground‐State Zimmerman‐Möbius Aromaticity in the Radical Anion of [6]Helicene and Evidence for 4π Periodic Aromatic Ring Currents in a Molecular “Metallic” Möbius Strip;Chemistry – A European Journal;2021-09-16
5. Multiconfiguration Density-Coherence Functional Theory;Journal of Chemical Theory and Computation;2021-04-05
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