A Story of Three Levels of Sophistication in SCF/KS-DFT Orbital Optimization Procedures-Reference-Cited by-同舟云学术

登录注册会员服务联系我们

A Story of Three Levels of Sophistication in SCF/KS-DFT Orbital Optimization Procedures

Published:2024-03-14 Issue:12 Volume:128 Page:2472-2486
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Sethio Daniel¹²^ORCID,Azzopardi Emily¹,Fdez. Galván Ignacio¹^ORCID,Lindh Roland¹³^ORCID

Affiliation:

1. Department of Chemistry─BMC, Uppsala University, P.O. Box 576, SE-75123 Uppsala, Sweden

2. Department of Chemistry─Ångström, Uppsala University, P.O. Box 538, SE-75121 Uppsala, Sweden

3. Uppsala Center for Computational Chemistry (UC3), Uppsala University, P.O. Box 576, SE-751 23 Uppsala, Sweden

Funder

Vetenskapsr?det

Uppsala Universitet

Olle Engkvists Stiftelse

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.3c07647

Reference74 articles.

1. New Developments in Molecular Orbital Theory

2. Self-Consistent Equations Including Exchange and Correlation Effects

3. Orbital optimization in electronic wave functions; equations for quadratic and cubic convergence of general multiconfiguration wave functions

4. A quadratically convergent Hartree—Fock (QC-SCF) method. Application to closed shell systems

5. Convergence acceleration of iterative sequences. the case of scf iteration

同舟云学术

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