Elimination of Spurious Fractional Charges in Dissociating Molecules by Correcting the Shape of Approximate Kohn–Sham Potentials
Author:
Affiliation:
1. Department of Chemistry, The University of Western Ontario, London, Ontario N6A 5B7, Canada
Funder
Natural Sciences and Engineering Research Council of Canada
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.6b00798
Reference41 articles.
1. Slater, J. C.Quantum Theory of Molecules and Solids, Vol. 4. The Self-Consistent Field for Molecules and Solids;McGraw-Hill:New York, 1974; pp91–97.
2. Density-Functional Theory for Fractional Particle Number: Derivative Discontinuities of the Energy
3. What do the Kohn-Sham Orbital Energies Mean? How do Atoms Dissociate?
4. Size-Consistency, Self-Interaction Correction, and Derivative Discontinuity in Density Functional Theory
5. Water molecule by the self-consistent atomic deformation method
Cited by 6 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. Outstanding improvement in removing the delocalization error by global natural orbital functional;The Journal of Chemical Physics;2023-02-24
2. Asymptotic Behavior of the Exchange‐Correlation Energy Density and the Kohn‐Sham Potential in Density Functional Theory: Exact Results and Strategy for Approximations;Israel Journal of Chemistry;2020-01-21
3. Non-empirical, low-cost recovery of exact conditions with model-Hamiltonian inspired expressions in jmDFT;The Journal of Chemical Physics;2019-04-21
4. Visualizing atomic sizes and molecular shapes with the classical turning surface of the Kohn–Sham potential;Proceedings of the National Academy of Sciences;2018-11-21
5. How Interatomic Steps in the Exact Kohn–Sham Potential Relate to Derivative Discontinuities of the Energy;The Journal of Physical Chemistry Letters;2017-12-01
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