Toward Orbital-Free Density Functional Theory with Small Data Sets and Deep Learning-Reference-Cited by-同舟云学术

登录注册会员服务联系我们

Toward Orbital-Free Density Functional Theory with Small Data Sets and Deep Learning

Published:2022-01-07 Issue:2 Volume:18 Page:1122-1128
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Ryczko Kevin¹²³^ORCID,Wetzel Sebastian J.⁴,Melko Roger G.⁴⁵,Tamblyn Isaac¹³

Affiliation:

1. Department of Physics, University of Ottawa, Ottawa, Ontario K1N 6N5, Canada

2. 1QB Information Technologies (1QBit), Vancouver, British Columbia V6E 4B1, Canada

3. Vector Institute for Artificial Intelligence, Toronto, Ontario M5G 1M1, Canada

4. Perimeter Institute for Theoretical Physics, Waterloo, Ontario N2L 2Y5, Canada

5. Department of Physics and Astronomy, University of Waterloo, Waterloo, Ontario N2L 3G1, Canada

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.1c00812

Reference36 articles.

1. Self-Consistent Equations Including Exchange and Correlation Effects

2. Orbital-Free Kinetic-Energy Density Functional Theory

3. An Introduction to Orbital-Free Density Functional Theory

4. Accurate simulations of metals at the mesoscale: Explicit treatment of 1 million atoms with quantum mechanics

5. The calculation of atomic fields

Cited by 26 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. Efficient determination of Born-effective charges, LO-TO splitting, and Raman tensors of solids with a real-space atom-centered deep learning approach;Journal of Physics: Condensed Matter;2024-07-25

2. Solving deep-learning density functional theory via variational autoencoders;Machine Learning: Science and Technology;2024-07-18

3. In Silico Chemical Experiments in the Age of AI: From Quantum Chemistry to Machine Learning and Back;Advanced Materials;2024-05-25

4. Calculating Potential Energy Surfaces with Quantum Computers by Measuring Only the Density Along Adiabatic Transitions;Journal of Chemical Theory and Computation;2024-04-11

5. Machine learning based nonlocal kinetic energy density functional for simple metals and alloys;Physical Review B;2024-03-18

同舟云学术

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