Study of self-interaction-errors in barrier heights using locally scaled and Perdew-Zunger self-interaction methods

Mishra, Prakash; Yamamoto, Yoh; Johnson, J. Karl; Jackson, Koblar Alan; Zope, Rajendra R.; Baruah, Tunna

doi:10.1063/5.0070893

Title: Study of self-interaction-errors in barrier heights using locally scaled and Perdew-Zunger self-interaction methods

Journal Article · 05 January 2022 · Journal of Chemical Physics

DOI: https://doi.org/10.1063/5.0070893 · OSTI ID:1837828

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Univ. of Texas, El Paso, TX (United States); The University of Texas at El Paso
Univ. of Texas, El Paso, TX (United States)
Univ. of Pittsburgh, PA (United States)
Central Michigan Univ., Mount Pleasant, MI (United States)

We study the effect of self-interaction errors on the barrier heights of chemical reactions. For this purpose we use the well-known Perdew-Zunger [J. P. Perdew and A. Zunger, Phys. Rev. B,23, 5048 (1981)] self-interaction-correction(PZSIC), as well two variations of the recently developed, locally scaled self-interaction correction (LSIC) [Zope et al.,J. Chem. Phys.151, 214108 (2019)] to study the barrier heights of the BH76 benchmark dataset. Our results show that both PZSIC and especially the LSIC methods improve the barrier heights relative to the local density approximation(LDA). The version of LSIC that uses the iso-orbital indicator z as a scaling factor gives a more consistent improvement than an alternative version that uses an orbital-dependent factor based on the ratio of orbital densities to the total electron density. We show that LDA energies evaluated using the self-consistent and self-interaction-free PZSIC densities can be used to assess density-driven errors. Furthermore, the LDA reaction barrier errors for the BH76 set are found to contain significant density-driven errors for all types of reactions contained in the set, but the corrections due to adding SIC to the functional are much larger than those stemming from the density for the hydrogen transfer reactions and of roughy equal size for the non-hydrogen transfer reactions.

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Research Organization:: Central Michigan Univ., Mount Pleasant, MI (United States)

Sponsoring Organization:: USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0018331

OSTI ID:: 1837828

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 1 Vol. 156; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Title: Study of self-interaction-errors in barrier heights using locally scaled and Perdew-Zunger self-interaction methods

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