Density-Corrected Density Functional Theory for Open Shells: How to Deal with Spin Contamination
Author:
Affiliation:
1. Department of Chemistry, Yonsei University, 50 Yonsei-ro Seodaemun-gu, Seoul 03722, Korea
2. Department of Chemistry, University of California, Irvine, California 92697, United States
Funder
Division of Chemistry
National Research Foundation of Korea
Korea Environmental Industry and Technology Institute
Publisher
American Chemical Society (ACS)
Subject
General Materials Science,Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jpclett.3c02017
Reference68 articles.
1. Understanding and Reducing Errors in Density Functional Calculations
2. Density-Corrected DFT Explained: Questions and Answers
3. Improving Results by Improving Densities: Density-Corrected Density Functional Theory
4. Measuring Density-Driven Errors Using Kohn–Sham Inversion
Cited by 3 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. Correcting Dispersion Corrections with Density-Corrected DFT;Journal of Chemical Theory and Computation;2024-08-09
2. Exploring the potential of metalloporphyrin-like C54N4 fullerene (TM-PC60F) nanoclusters as new drug delivery platform for 5-fluorouracil: A DFT and QTAIM study;Diamond and Related Materials;2024-08
3. Consistent density functional theory-based description of ion hydration through density-corrected many-body representations;The Journal of Chemical Physics;2023-11-10
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