Erratum: Localization in the SCAN meta-generalized gradient approximation functional leading to broken symmetry ground states for graphene and benzene (Phys. Chem. Chem. Phys. (2020) 22 (19585–19591) DOI: 10.1039/D0CP03567J)

Zhang，Yubo1,2; Zhang，Wenqing1,2; Singh，David J.3,4

2020-11-14

英语

The energy for the experimental curve in Fig. 1a of the paper was plotted per molecule rather than per atom. The correct curve is above the LDA and closer to PBE. Accordingly, the phrase ‘‘The LDA shows accord with experiment as far as the binding energy and bond length is concerned’’ should be changed to ‘‘The LDA shows accord with experiment as far as the bond length is concerned’’ and ‘‘The PBE also shows a reasonable accord with experiment in terms of the bond length, but it has an underbinding in terms of energy’’ should be changed to ‘‘The PBE shows a reasonable accord with experiment in terms of bond length and energy’’. The calculated results and the conclusions regarding the SCAN functional are unchanged. We thank John Perdew for pointing this out and apologize for the inconvenience caused by this error. (figure presented). The Royal Society of Chemistry apologises for these errors and any consequent inconvenience to authors and readers.

10.1039/d0cp90239j

PHYSICAL CHEMISTRY CHEMICAL PHYSICS

22

42

24813

1463-9076

SCI ; EI

第一 ; 通讯

2-s2.0-85095799863

Scopus

WOS:000585861500062

20204809534985

CHEMISTRY

1.Department of Physics,Shenzhen Institute for Quantum Science and Engineering,Southern University of Science and Technology,Shenzhen, Guangdong,518055,China
2.Guangdong Provincial Key Lab for Computational Science and Materials Design,Shenzhen Municipal Key Lab for Advanced Quantum Materials and Devices,Southern University of Science and Technology,Shenzhen, Guangdong,518055,China
3.Department of Physics and Astronomy,University of Missouri,Columbia,65211,United States
4.Department of Chemistry,University of Missouri,Columbia,65211,United States

Zhang，Yubo,Zhang，Wenqing,Singh，David J.. Erratum: Localization in the SCAN meta-generalized gradient approximation functional leading to broken symmetry ground states for graphene and benzene (Phys. Chem. Chem. Phys. (2020) 22 (19585–19591) DOI: 10.1039/D0CP03567J). 2020-11-14.