Analysis and visualization of energy densities. II. Insights from linear-response time-dependent density functional theory calculations

Author:

Pei Zheng123,Yang Junjie456ORCID,Deng Jingheng456,Mao Yuezhi786ORCID,Wu Qin9106ORCID,Yang Zhibo456ORCID,Wang Bin1156ORCID,Aikens Christine M.12136ORCID,Liang Wanzhen123ORCID,Shao Yihan456ORCID

Affiliation:

1. State Key Laboratory of Physical Chemistry of Solid Surfaces, Collaborative Innovation Center of Chemistry for Energy Materials, Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, and Department of Chemistry, College of Chemistry and Chemical Engineering, Xiamen University

2. Xiamen 361005

3. P. R. China

4. Department of Chemistry and Biochemistry, University of Oklahoma

5. Norman

6. USA

7. Department of Chemistry, Stanford University

8. Stanford

9. Center for Functional Nanomaterials, Brookhaven National Laboratory

10. Upton

11. Center for Interfacial Reaction Engineering and School of Chemical, Biological, and Materials Engineering, Gallogly College of Engineering, University of Oklahoma

12. Department of Chemistry, Kansas State University

13. Manhattan

Abstract

Inspired by the analysis of Kohn–Sham energy densities by Nakai and coworkers, we extended the energy density analysis to linear-response time-dependent density functional theory (LR-TDDFT) calculations.

Funder

Brookhaven National Laboratory

National Natural Science Foundation of China

U.S. Department of Energy

Oklahoma Center for the Advancement of Science and Technology

National Institutes of Health

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Cited by 12 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

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

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