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Title: Localized orbital scaling correction for systematic elimination of delocalization error in density functional approximations

Authors:
 [1];  [2];  [1]; ORCiD logo [3]
  1. Department of Chemistry, Duke University, Durham, NC 27708, USA
  2. Synergetic Innovation Center of Quantum Information and Quantum Physics, Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei 230026, China; CAS Center for Excellence in Nanoscience, University of Science and Technology of China, Hefei 230026, China
  3. Department of Chemistry, Duke University, Durham, NC 27708, USA; Department of Physics, Duke University, Durham, NC 27708, USA; Key Laboratory of Theoretical Chemistry of Environment, School of Chemistry and Environment, South China Normal University, Guangzhou 510006, China
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Center for the Computational Design of Functional Layered Materials (CCDM)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1470560
DOE Contract Number:  
SC0012575
Resource Type:
Journal Article
Journal Name:
National Science Review
Additional Journal Information:
Journal Volume: 5; Journal Issue: 2; Related Information: CCDM partners with Temple University (lead); Brookhaven National Laboratory; Drexel University; Duke University; North Carolina State University; Northeastern University; Princeton University; Rice University; University of Pennsylvania; Journal ID: ISSN 2095-5138
Publisher:
China Science Publishing
Country of Publication:
United States
Language:
English
Subject:
catalysis (heterogeneous), solar (photovoltaic), energy storage (including batteries and capacitors), hydrogen and fuel cells, defects, mechanical behavior, materials and chemistry by design, synthesis (novel materials)

Citation Formats

Li, Chen, Zheng, Xiao, Su, Neil Qiang, and Yang, Weitao. Localized orbital scaling correction for systematic elimination of delocalization error in density functional approximations. United States: N. p., 2017. Web. doi:10.1093/nsr/nwx111.
Li, Chen, Zheng, Xiao, Su, Neil Qiang, & Yang, Weitao. Localized orbital scaling correction for systematic elimination of delocalization error in density functional approximations. United States. doi:10.1093/nsr/nwx111.
Li, Chen, Zheng, Xiao, Su, Neil Qiang, and Yang, Weitao. Wed . "Localized orbital scaling correction for systematic elimination of delocalization error in density functional approximations". United States. doi:10.1093/nsr/nwx111.
@article{osti_1470560,
title = {Localized orbital scaling correction for systematic elimination of delocalization error in density functional approximations},
author = {Li, Chen and Zheng, Xiao and Su, Neil Qiang and Yang, Weitao},
abstractNote = {},
doi = {10.1093/nsr/nwx111},
journal = {National Science Review},
issn = {2095-5138},
number = 2,
volume = 5,
place = {United States},
year = {2017},
month = {9}
}