An alternative formulation of vibrational heat-bath configuration interaction
Author:
Affiliation:
1. Department of Chemistry, University of Missouri, Columbia, MO, USA
Publisher
Informa UK Limited
Subject
Physical and Theoretical Chemistry,Condensed Matter Physics,Molecular Biology,Biophysics
Link
https://www.tandfonline.com/doi/pdf/10.1080/00268976.2021.1936250
Reference80 articles.
1. Computational Strategies for Spectroscopy
2. Accuracy and Interpretability: The Devil and the Holy Grail. New Routes across Old Boundaries in Computational Spectroscopy
3. Vibrational self-consistent field method for many-mode systems: A new approach and application to the vibrations of CO adsorbed on Cu(100)
4. Extensions and tests of "multimode": a code to obtain accurate vibration/rotation energies of many-mode molecules
5. Ab initio calculation of anharmonic vibrational states of polyatomic systems: Electronic structure combined with vibrational self-consistent field
Cited by 9 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. Kylin-V: An open-source package calculating the dynamic and spectroscopic properties of large systems;The Journal of Chemical Physics;2024-08-01
2. A New A Priori Method to Avoid Calculation of Negligible Hamiltonian Matrix Elements in CI Calculation;The Journal of Physical Chemistry A;2024-01-05
3. Machine learning software to learn negligible elements of the Hamiltonian matrix;Artificial Intelligence Chemistry;2023-12
4. Vibrational heat-bath configuration interaction with semistochastic perturbation theory using harmonic oscillator or VSCF modals;The Journal of Chemical Physics;2023-11-15
5. Machine learning classification can significantly reduce the cost of calculating the Hamiltonian matrix in CI calculations;The Journal of Chemical Physics;2023-08-16
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