A new approach for the development of diabatic potential energy surfaces: Hybrid block-diagonalization and diabatization by ansatz
Author:
Affiliation:
1. Theoretische Chemie, Universität Bielefeld, Postfach 100131, D-33501 Bielefeld, Germany
Funder
Deutsche Forschungsgemeinschaft (DFG)
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://aip.scitation.org/doi/pdf/10.1063/1.4967258
Reference85 articles.
1. Implications of rotation–inversion–permutation invariance for analytic molecular potential energy surfaces
2. Molecular potential energy surfaces by interpolation
3. A general method for constructing multidimensional molecular potential energy surfaces fromabinitiocalculations
4. Interpolating moving least-squares methods for fitting potential energy surfaces: Detailed analysis of one-dimensional applications
5. Interpolating moving least-squares methods for fitting potential energy surfaces: Analysis of an application to a six-dimensional system
Cited by 39 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. Accurate and Efficient Schemes for Mapping Out Two Isolated Seams of Conical Intersections with Neural Networks Solely Based on Adiabatic Energies: A Case Study of H+ + NO(X2Π) → H + NO+(X1Σ+);The Journal of Physical Chemistry A;2024-08-09
2. Hydrogen–iodine scattering. II. Rovibronic analysis and collisional dynamics;The Journal of Chemical Physics;2024-07-02
3. Calculation of quasi-diabatic states within the DFT/MRCI(2) framework: The QD-DFT/MRCI(2) method;The Journal of Chemical Physics;2024-06-20
4. Compensation States Approach in the Hybrid Diabatization Scheme: Extension to Multidimensional Data and Properties;The Journal of Physical Chemistry A;2024-05-15
5. The effective relativistic coupling by asymptotic representation approach for molecules with multiple relativistic atoms;The Journal of Chemical Physics;2024-02-09
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