A Self-Starting Method for Obtaining Analytic Potential-Energy Surfaces from ab Initio Electronic Structure Calculations
Author:
Affiliation:
1. Mechanical & Aerospace Engineering, Chemistry Department, Electrical and Computer Engineering, and Industrial Engineering, Oklahoma State University, Stillwater, Oklahoma 74078
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/jp8085232
Reference53 articles.
1. Unified Approach for Molecular Dynamics and Density-Functional Theory
2. Effective force fields for condensed phase systems from ab initio molecular dynamics simulation: A new method for force-matching
3. New fitting scheme to obtain effective potential from Car-Parrinello molecular-dynamics simulations: Application to silica
4. An ab initio parametrized interatomic force field for silica
5. Interatomic Potentials from First-Principles Calculations: The Force-Matching Method
Cited by 11 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. Instanton rate constant calculations using interpolated potential energy surfaces in nonredundant, rotationally and translationally invariant coordinates;Journal of Computational Chemistry;2019-01-24
2. Ab Initio Investigation of O–H Dissociation from the Al–OH2 Complex Using Molecular Dynamics and Neural Network Fitting;The Journal of Physical Chemistry A;2016-01-15
3. First-principles interatomic potentials for ten elemental metals via compressed sensing;Physical Review B;2015-08-31
4. Molecular dynamics investigations of chlorine peroxide dissociation on a neural network ab initio potential energy surface;Theoretical Chemistry Accounts;2012-02-15
5. Molecular Dynamics Investigations of Ozone on an Ab Initio Potential Energy Surface with the Utilization of Pattern-Recognition Neural Network for Accurate Determination of Product Formation;The Journal of Physical Chemistry A;2011-09-21
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