Accelerated ab initio molecular dynamics with response equation extrapolation
Author:
Publisher
Elsevier BV
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Reference50 articles.
1. Self-Consistent Equations Including Exchange and Correlation Effects
2. Unified Approach for Molecular Dynamics and Density-Functional Theory
3. Curvy-steps approach to constraint-free extended-Lagrangian ab initio molecular dynamics, using atom-centered basis functions: Convergence toward Born–Oppenheimer trajectories
4. Ab initiomolecular dynamics: Propagating the density matrix with Gaussian orbitals
Cited by 8 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. To guess or not to guess excited state amplitudes during optimization and dynamics;The Journal of Chemical Physics;2023-09-22
2. Evaluation of molecular photophysical and photochemical properties using linear response time-dependent density functional theory with classical embedding: Successes and challenges;The Journal of Chemical Physics;2022-06-07
3. Accelerating ab initio molecular dynamics simulations by linear prediction methods;Chemical Physics Letters;2016-09
4. On the existence of the optimal order for wavefunction extrapolation in Born-Oppenheimer molecular dynamics;The Journal of Chemical Physics;2016-06-28
5. A new implementation ofab initioehrenfest dynamics using electronic configuration basis: Exact formulation with molecular orbital connection and effective propagation scheme with locally quasi-diabatic representation;International Journal of Quantum Chemistry;2016-05-14
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