Density functional approximations for orbital energies and total energies of molecules and solids
Author:
Affiliation:
1. Section Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://aip.scitation.org/doi/pdf/10.1063/1.5026951
Reference95 articles.
1. From the Kohn–Sham band gap to the fundamental gap in solids. An integer electron approach
2. Density-functional theory for excited states
3. Relationship of Kohn–Sham eigenvalues to excitation energies
4. The role of the local-multiplicative Kohn–Sham potential on the description of occupied and unoccupied orbitals
5. On the required shape corrections to the local density and generalized gradient approximations to the Kohn–Sham potentials for molecular response calculations of (hyper)polarizabilities and excitation energies
Cited by 35 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. Neutral electronic excitations and derivative discontinuities: An extended N -centered ensemble density functional theory perspective;Physical Review B;2024-06-06
2. An investigation on hydrate prediction and inhibition: An industrial case study;The Canadian Journal of Chemical Engineering;2024-06-05
3. Chemical Concepts from Conceptual Density Functional Theory;Exploring Chemical Concepts Through Theory and Computation;2024-05-17
4. Extended N‐centered ensemble density functional theory of double electronic excitations;Journal of Computational Chemistry;2024-05-03
5. DFT-1/2 for ionic insulators: Impact of self-energy potential on band gap correction;Computational Materials Science;2024-04
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