Localization in the SCAN meta-generalized gradient approximation functional leading to broken symmetry ground states for graphene and benzene-Reference-Cited by-同舟云学术

Localization in the SCAN meta-generalized gradient approximation functional leading to broken symmetry ground states for graphene and benzene

Published:2020 Issue:35 Volume:22 Page:19585-19591
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Zhang Yubo¹²³⁴⁵,Zhang Wenqing¹²³⁴⁵,Singh David J.⁶⁷⁸⁹¹⁰^ORCID

Affiliation:

1. Department of Physics and Shenzhen Institute for Quantum Science & Engineering

2. Southern University of Science and Technology

3. Shenzhen

4. China

5. Guangdong Provincial Key Lab for Computational Science and Materials Design, and Shenzhen Municipal Key Lab for Advanced Quantum Materials and Devices

6. Department of Physics and Astronomy

7. University of Missouri

8. Columbia

9. USA

10. Department of Chemistry

Abstract

SCAN over localizes orbitals leading to spin symmetry broken ground states in graphene and benzene.

Funder

National Natural Science Foundation of China

Basic Energy Sciences

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2020/CP/D0CP03567J

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