Employing general fit-bases for construction of potential energy surfaces with an adaptive density-guided approach
Author:
Affiliation:
1. Department of Chemistry, Aarhus University, DK-8000 Aarhus C, Denmark
Funder
Danish Council for Independent research through a Sapere Aude III Grant
Lundbeckfonden
Danish e-Infrastructure Cooperation
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://aip.scitation.org/doi/pdf/10.1063/1.5016259
Reference110 articles.
1. Vibrational self-consistent field method for many-mode systems: A new approach and application to the vibrations of CO adsorbed on Cu(100)
2. Ab initio calculations of force fields for H2CN and C1HCN and vibrational energies of H2CN
3. Efficient calculation of potential energy surfaces for the generation of vibrational wave functions
4. Automatic generation of force fields and property surfaces for use in variational vibrational calculations of anharmonic vibrational energies and zero-point vibrational averaged properties
5. MULTIMODE: A code to calculate rovibrational energies of polyatomic molecules
Cited by 23 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. Quasi-direct Quantum Molecular Dynamics: The Time-Dependent Adaptive Density-Guided Approach for Potential Energy Surface Construction;Journal of Chemical Theory and Computation;2024-01-06
2. Determining internal coordinate sets for optimal representation of molecular vibration;The Journal of Chemical Physics;2024-01-05
3. Vibrationally correlated calculations in polyspherical coordinates: Taylor expansion-based kinetic energy operators;The Journal of Chemical Physics;2023-12-04
4. Accurate Potential Energy Surfaces Using Atom-Centered Potentials and Minimal High-Level Data;The Journal of Physical Chemistry A;2023-09-15
5. Research on indirect measuring method of dynamometer diagram of sucker rod pumping system based on long-short term memory neural network;Journal of Intelligent & Fuzzy Systems;2023-08-24
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