Simulation of nondynamical correlation in density functional calculations by the optimized fractional orbital occupation approach: Application to the potential energy surfaces of O3 and SO2
Author:
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://aip.scitation.org/doi/pdf/10.1063/1.472307
Reference40 articles.
1. Symmetry in density-functional theory
2. Preliminary results on the performance of a family of density functional methods
3. Preliminary results on the performance of a family of density functional methods
4. A CAS SCF CI study of the 1Σ+g and 3IIu states of the C2 molecule and the 4Σ−g and 2IIu states of the C+2 ion
5. Basis set effects on spectroscopic constants for C2 and Si2 and the symmetry dilemma in the Xα model
Cited by 79 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. Capturing multireference excited states by constrained-density-functional theory;Physical Review A;2020-03-23
2. Fully numerical calculations on atoms with fractional occupations and range-separated exchange functionals;Physical Review A;2020-01-28
3. Modeling nonadiabatic dynamics in condensed matter materials: some recent advances and applications;Journal of Physics: Condensed Matter;2019-11-18
4. Non-adiabatic molecular dynamics with ΔSCF excited states;Journal of Physics: Condensed Matter;2018-11-08
5. Benchmarking density functionals and Gaussian basis sets for calculation of core-electron binding energies in amino acids;Theoretical Chemistry Accounts;2017-06-30
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