Ground- and Excited-State Geometry Optimization of Small Organic Molecules with Quantum Monte Carlo
Author:
Affiliation:
1. MESA+ Institute for Nanotechnology, University of Twente, P.O. Box 217, 7500 AE Enschede, The Netherlands
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/ct400876y
Reference91 articles.
1. Time-dependent density-functional theory for molecules and molecular solids
2. Progress in Time-Dependent Density-Functional Theory
3. Marques, M.; Maitra, T. N.; Nogueira, F. M. S.; Gross, E.; Rubio, A.Fundamentals of Time-Dependent Density Functional Theory;Springer:Heidelberg, 2012; pp53–99.
4. Long-range charge-transfer excited states in time-dependent density functional theory require non-local exchange
5. Propagator corrections to adiabatic time-dependent density-functional theory linear response theory
Cited by 52 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. Computation of forces and stresses in solids: Towards accurate structural optimization with auxiliary-field quantum Monte Carlo;Physical Review B;2023-05-26
2. A promising intersection of excited‐state‐specific methods from quantum chemistry and quantum Monte Carlo;WIREs Computational Molecular Science;2023-02-09
3. Optimization Stability in Excited-State-Specific Variational Monte Carlo;Journal of Chemical Theory and Computation;2023-01-20
4. A structural optimization algorithm with stochastic forces and stresses;Nature Computational Science;2022-11-28
5. Near-exact nuclear gradients of complete active space self-consistent field wave functions;The Journal of Chemical Physics;2022-09-07
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