Accelerating molecular property calculations with semiempirical preconditioning
Author:
Affiliation:
1. Department of Chemistry, Case Western Reserve University, 10900 Euclid Ave., Cleveland, Ohio 44106, USA
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
https://aip.scitation.org/doi/pdf/10.1063/5.0071013
Reference64 articles.
1. Recent Advances in Wave Function-Based Methods of Molecular-Property Calculations
2. Vibrational spectroscopy using ab initio density-functional techniques
3. Prediction of molecular properties and molecular spectroscopy with density functional theory: From fundamental theory to exchange-coupling
4. Vibrational Spectroscopy of Ionic Liquids
5. Design and construction of molecular assemblies with large second-order optical nonlinearities. Quantum chemical aspects
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. Converging Time-Dependent Density Functional Theory Calculations in Five Iterations with Minimal Auxiliary Preconditioning;Journal of Chemical Theory and Computation;2024-07-25
2. Quantum Davidson algorithm for excited states;Quantum Science and Technology;2024-04-22
3. Time-Dependent Density Functional Theory for X-ray Absorption Spectra: Comparing the Real-Time Approach to Linear Response;Journal of Chemical Theory and Computation;2023-09-14
4. Minimal Auxiliary Basis Set Approach for the Electronic Excitation Spectra of Organic Molecules;The Journal of Physical Chemistry Letters;2023-02-14
5. Density-functional theory for electronic excited states;Theoretical and Computational Photochemistry;2023
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