Nonseparable exchange–correlation functional for molecules, including homogeneous catalysis involving transition metals
Author:
Affiliation:
1. Department of Chemistry
2. Chemical Theory Center
3. Inorganometallic Catalyst Design Center
4. and Supercomputing Institute
5. University of Minnesota
Abstract
A gradient approximation, GAM, to the exchange–correlation functional of Kohn–Sham theory with broad performance for metal and nonmetal bond energies and weak interactions is reported.
Funder
Advanced Research Projects Agency - Energy
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://pubs.rsc.org/en/content/articlepdf/2015/CP/C5CP01425E
Reference79 articles.
1. Density Functional Theory of Electronic Structure
2. Beyond the local-density approximation in calculations of ground-state electronic properties
3. Accurate and simple density functional for the electronic exchange energy: Generalized gradient approximation
4. Exchange–Correlation Functional with Good Accuracy for Both Structural and Energetic Properties while Depending Only on the Density and Its Gradient
5. Linear-scaling density-functional theory with Gaussian orbitals and periodic boundary conditions: Efficient evaluation of energy and forces via the fast multipole method
Cited by 103 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. M11pz: A Nonlocal Meta Functional with Zero Hartree–Fock Exchange and with Broad Accuracy for Chemical Energies and Structures;Journal of Chemical Theory and Computation;2023-12-14
2. The FP-LAPW/GAM-MPW1K approach: a reliable abinitio method for calculating the band gap of II-VI semiconductors monochalcogenides;Journal of Molecular Modeling;2023-08-28
3. A Computational Study of Metal Monochalcogenides: Examining the Accuracy of the gga_x_gam-mpw1k Functional in Predicting Band Gaps;2023-04-24
4. Comparison of the Performance of Density Functional Methods for the Description of Spin States and Binding Energies of Porphyrins;Molecules;2023-04-15
5. Supervised learning of a chemistry functional with damped dispersion;Nature Computational Science;2022-12-23
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