Generalising localisation schemes of orthogonal orbitals to the localisation of non-orthogonal orbitals
Author:
Affiliation:
1. Department of Chemistry, The Norwegian University of Science and Technology, Trondheim, Norway
2. Department of Chemistry, qLEAP Center for Theoretical Chemistry, Aarhus University, Aarhus, Denmark
Publisher
Informa UK Limited
Subject
Physical and Theoretical Chemistry,Condensed Matter Physics,Molecular Biology,Biophysics
Link
https://www.tandfonline.com/doi/pdf/10.1080/00268976.2016.1173733
Reference62 articles.
1. Construction of Some Molecular Orbitals to Be Approximately Invariant for Changes from One Molecule to Another
2. S.F. Boys, Quantum Theory of Atoms, Molecules and Solid State (Academic, New York, 1966), p. 253.
3. Localized Atomic and Molecular Orbitals
4. Density matrix method for orbital localization
5. Natural localized molecular orbitals
Cited by 8 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. Sparsity of the electron repulsion integral tensor using different localized virtual orbital representations in local second-order Møller–Plesset theory;The Journal of Chemical Physics;2023-02-08
2. Implementation of Occupied and Virtual Edmiston–Ruedenberg Orbitals Using Cholesky Decomposed Integrals;Journal of Chemical Theory and Computation;2022-07-20
3. Variable-Metric Localization of Occupied and Virtual Orbitals;Journal of Chemical Theory and Computation;2021-08-09
4. Local Orbitals in Quantum Chemistry;Lecture Notes in Chemistry;2021
5. Direct Unconstrained Variable-Metric Localization of One-Electron Orbitals;Journal of Chemical Theory and Computation;2020-04-22
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