A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correction

Zope, Rajendra R.; Yamamoto, Yoh; Diaz, Carlos M.; Baruah, Tunna; Peralta, Juan E.; Jackson, Koblar A.; Santra, Biswajit; Perdew, John P.

doi:10.1063/1.5129533

A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correction

Journal Article · Thu Dec 05 00:00:00 EST 2019 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.5129533· OSTI ID:1601995

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

Self-interaction (SI) error, which results when exchange-correlation contributions to the total energy are approximated, limits the reliability of many density functional approximations. The Perdew-Zunger SI correction (PZSIC), when applied in conjunction with the local spin density approximation (LSDA), improves the description of many properties, but generally, this improvement is limited. Here we introduce a modification to PZSIC that uses an iso-orbital indicator to identify regions where local SI corrections should be applied. Using this local-scaling SIC (LSIC) approach with LSDA, we analyze predictions for a wide range of properties including, for atoms, total energies, ionization potentials, and electron affinities, and for molecules, atomization energies, dissociation energy curves, reaction energies, and reaction barrier heights. LSIC preserves the results of PZSIC-LSDA for properties where it is successful and provides dramatic improvements for many of the other properties studied. Atomization energies calculated using LSIC are better than those of the Perdew, Burke, and Ernzerhof (PBE) generalized gradient approximation (GGA) and close to those obtained with the Strongly Constrained and Appropriately Normed (SCAN) meta-GGA. LSIC also restores the uniform gas limit for the exchange energy that is lost in PZSIC-LSDA. Further performance improvements may be obtained by an appropriate combination or modification of the local scaling factor and the particular density functional approximation.

View Accepted Manuscript (DOE)

Research Organization:: Central Michigan Univ., Mount Pleasant, MI (United States); Univ. of Texas at El Paso, TX (United States)

Sponsoring Organization:: National Science Foundation (NSF); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Chemical Sciences, Geosciences & Biosciences Division

Contributing Organization:: Texas Advanced Computing Center

Grant/Contract Number:: SC0006818; SC0018331

OSTI ID:: 1601995

Alternate ID(s):: OSTI ID: 1577220

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 21 Vol. 151; ISSN 0021-9606

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

Country of Publication:: United States

Language:: English

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Full self-consistency in Fermi-orbital self-interaction correction Yang, Zeng-hui; Pederson, Mark R.; Perdew, John P. arXiv https://doi.org/10.48550/arxiv.1703.10742	text	January 2017
Delocalization errors in density functional theory are essentially quadratic in fractional occupation number Hait, Diptarka; Head-Gordon, Martin arXiv https://doi.org/10.48550/arxiv.1808.02770	text	January 2018
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Atomic Compton profiles within different exchange-only theories Zope, Rajendra R.; Harbola, Manoj K.; Pathak, Rajeev K. arXiv https://doi.org/10.48550/arxiv.physics/9906046	text	January 1999

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