Global and local curvature in density functional theory
Author:
Affiliation:
1. Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA
2. Department of Mechanical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA
Funder
National Science Foundation (NSF)
Burroughs Wellcome Fund (BWF)
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://scitation.aip.org/deliver/fulltext/aip/journal/jcp/145/5/1.4959882.pdf?itemId=/content/aip/journal/jcp/145/5/10.1063/1.4959882&mimeType=pdf&containerItemId=content/aip/journal/jcp
Reference106 articles.
1. Commentary: The Materials Project: A materials genome approach to accelerating materials innovation
2. The Catalyst Genome
3. Many-electron self-interaction error in approximate density functionals
4. Density functionals that are one- and two- are not always many-electron self-interaction-free, as shown for H2+, He2+, LiH+, and Ne2+
5. Many-electron self-interaction and spin polarization errors in local hybrid density functionals
Cited by 44 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. Orbital-Resolved DFT+U for Molecules and Solids;Journal of Chemical Theory and Computation;2024-05-31
2. Learning Design Rules for Catalysts Through Computational Chemistry and Machine Learning;Exploring Chemical Concepts Through Theory and Computation;2024-05-17
3. Unraveling the Hydration Shell Structure and Dynamics of Group 10 Aqua Ions;The Journal of Physical Chemistry Letters;2024-05-15
4. Improving gas adsorption modeling for MOFs by local calibration of Hubbard U parameters;The Journal of Chemical Physics;2024-04-16
5. Benchmarking a Molecular Flake Model on the Road to Programmable Graphene-Based Single-Atom Catalysts;The Journal of Physical Chemistry C;2024-02-13
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