Geometry optimization speedup through a geodesic approach to internal coordinates
Author:
Affiliation:
1. Combustion Research Facility, Sandia National Laboratories, Livermore, California 94551-0969, USA
Funder
Basic Energy Sciences
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
https://aip.scitation.org/doi/pdf/10.1063/5.0060146
Reference29 articles.
1. Geometry optimization in redundant internal coordinates
2. Using redundant internal coordinates to optimize equilibrium geometries and transition states
3. Systematic ab initio gradient calculation of molecular geometries, force constants, and dipole moment derivatives
4. Exploration of some refinements to geometry optimization methods
Cited by 6 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. Force training neural network potential energy surface models;International Journal of Chemical Kinetics;2024-09-06
2. Evaluation of Rate Coefficients in the Gas Phase Using Machine-Learned Potentials;The Journal of Physical Chemistry A;2024-03-01
3. Geometry Optimization: A Comparison of Different Open-Source Geometry Optimizers;Journal of Chemical Theory and Computation;2023-10-23
4. Pynta─An Automated Workflow for Calculation of Surface and Gas–Surface Kinetics;Journal of Chemical Information and Modeling;2023-08-10
5. Automated Reaction Kinetics of Gas-Phase Organic Species over Multiwell Potential Energy Surfaces;The Journal of Physical Chemistry A;2023-01-06
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