Toward Consistent Predictions of Core/Valence Ionization Potentials and Valence Excitation Energies by MRSF-TDDFT-Reference-Cited by-同舟云学术

登录注册会员服务联系我们

Toward Consistent Predictions of Core/Valence Ionization Potentials and Valence Excitation Energies by MRSF-TDDFT

Published:2024-06-21 Issue:13 Volume:20 Page:5679-5694
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Park Woojin¹,Lashkaripour Alireza¹,Komarov Konstantin²³,Lee Seunghoon⁴^ORCID,Huix-Rotllant Miquel⁵^ORCID,Choi Cheol Ho¹^ORCID

Affiliation:

1. Department of Chemistry, Kyungpook National University, Daegu 41566, South Korea

2. Center for Quantum Dynamics, Pohang University of Science and Technology, Pohang 37673, South Korea

3. Department of Chemistry, University of Zürich, Zürich 8057, Switzerland

4. Department of Chemistry, Seoul National University, Seoul 151-747, South Korea

5. Aix-Marseille Univ, CNRS, ICR, Marseille 13397, France

Funder

National Research Foundation of Korea

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.4c00640

Reference113 articles.

1. Performance Analysis and Optimization of Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory (MRSF-TDDFT) for Vertical Excitation Energies and Singlet–Triplet Energy Gaps

2. How Beneficial Is the Explicit Account of Doubly-Excited Configurations in Linear Response Theory?

3. Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory (MRSF-TDDFT) as a Simple yet Accurate Method for Diradicals and Diradicaloids

4. Optimization of Three State Conical Intersections by Adaptive Penalty Function Algorithm in Connection with the Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory Method (MRSF-TDDFT)

5. Fast and Accurate Computation of Nonadiabatic Coupling Matrix Elements Using the Truncated Leibniz Formula and Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory

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