Machine Learning Adaptive Basis Sets for Efficient Large Scale Density Functional Theory Simulation
Author:
Affiliation:
1. Department of Materials, ETH Zürich, 8093 Zürich, Switzerland
2. Swiss National Supercomputing Centre (CSCS), 6900 Lugano, Switzerland
Funder
FP7 Ideas: European Research Council
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
http://pubs.acs.org/doi/pdf/10.1021/acs.jctc.8b00378
Reference69 articles.
1. Linear scaling electronic structure methods
2. \mathcal{O}(N) methods in electronic structure calculations
3. Linear Scaling Self-Consistent Field Calculations with Millions of Atoms in the Condensed Phase
4. Calculations for millions of atoms with density functional theory: linear scaling shows its potential
5. Criteria for the Construction of Good Self‐Consistent‐Field Molecular Orbital Wave Functions, and the Significance of LCAO‐MO Population Analysis
Cited by 35 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. Electronic Excited States from Physically Constrained Machine Learning;ACS Central Science;2024-02-29
2. Computational insights into carbon dots: Evolution of structural models and structure–activity relationships;Chemical Engineering Journal;2024-02
3. Advancements in High‐Throughput Screening and Machine Learning Design for 2D Ferromagnetism: A Comprehensive Review;Advanced Theory and Simulations;2023-08-31
4. Open-Source Machine Learning in Computational Chemistry;Journal of Chemical Information and Modeling;2023-07-19
5. Complexity reduction in density functional theory: Locality in space and energy;The Journal of Chemical Physics;2023-04-27
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