Towards efficient density functional theory calculations without self-interaction: The Fermi-Löwdin orbital self-interaction correction

Jackson, K. A.; Peralta, J. E.; Joshi, R. P.; Withanage, K. P.; Trepte, K.; Sharkas, K.; Johnson, A. I.

doi:10.1088/1742-6596/1290/1/012002

Title: Towards efficient density functional theory calculations without self-interaction: The Fermi-Löwdin orbital self-interaction correction

Abstract

The Fermi-Löwdin orbital (FLO) approach to the Perdew-Zunger self-interaction correction (PZ-SIC) to density functional theory (DFT) is described and an improved approach to the problem of optimizing the Fermi-orbitals in order to minimize the DFT-SIC total energy is introduced. To illustrate the use of the FLO-SIC method, results are given for several applications involving problems where self-interaction errors are pronounced.

Authors:

Jackson, K. A. ^[1]; Peralta, J. E. ^[1]; Joshi, R. P. ^[1]; Withanage, K. P. ^[1]; Trepte, K. ^[1]; Sharkas, K. ^[1]; Johnson, A. I. ^[1]

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

Publication Date:: Wed Oct 30 00:00:00 EDT 2019

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

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division

OSTI Identifier:: 1781833

Grant/Contract Number:: SC0018331

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Physics. Conference Series

Additional Journal Information:: Journal Volume: 1290; Journal ID: ISSN 1742-6588

Publisher:: IOP Publishing

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE

Citation Formats


                    Jackson, K. A., Peralta, J. E., Joshi, R. P., Withanage, K. P., Trepte, K., Sharkas, K., and Johnson, A. I. Towards efficient density functional theory calculations without self-interaction: The Fermi-Löwdin orbital self-interaction correction.  United States: N. p., 2019. 
Web.  doi:10.1088/1742-6596/1290/1/012002.

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                    Jackson, K. A., Peralta, J. E., Joshi, R. P., Withanage, K. P., Trepte, K., Sharkas, K., & Johnson, A. I. Towards efficient density functional theory calculations without self-interaction: The Fermi-Löwdin orbital self-interaction correction.  United States.  https://doi.org/10.1088/1742-6596/1290/1/012002

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                    Jackson, K. A., Peralta, J. E., Joshi, R. P., Withanage, K. P., Trepte, K., Sharkas, K., and Johnson, A. I. Wed .  
"Towards efficient density functional theory calculations without self-interaction: The Fermi-Löwdin orbital self-interaction correction".  United States.  https://doi.org/10.1088/1742-6596/1290/1/012002.  https://www.osti.gov/servlets/purl/1781833.

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@article{osti_1781833,

  title        = {Towards efficient density functional theory calculations without self-interaction: The Fermi-Löwdin orbital self-interaction correction},

  author       = {Jackson, K. A. and Peralta, J. E. and Joshi, R. P. and Withanage, K. P. and Trepte, K. and Sharkas, K. and Johnson, A. I.},

  abstractNote = {The Fermi-Löwdin orbital (FLO) approach to the Perdew-Zunger self-interaction correction (PZ-SIC) to density functional theory (DFT) is described and an improved approach to the problem of optimizing the Fermi-orbitals in order to minimize the DFT-SIC total energy is introduced. To illustrate the use of the FLO-SIC method, results are given for several applications involving problems where self-interaction errors are pronounced.},

  doi          = {10.1088/1742-6596/1290/1/012002},

  journal      = {Journal of Physics. Conference Series},

  number       = ,

  volume       = 1290,

  place        = {United States},

  year         = {Wed Oct 30 00:00:00 EDT 2019},

  month        = {Wed Oct 30 00:00:00 EDT 2019}

}

Copy to clipboard

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Title: Towards efficient density functional theory calculations without self-interaction: The Fermi-Löwdin orbital self-interaction correction

Abstract

Citation Formats

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How Accurate Is Density Functional Theory at Predicting Dipole Moments? An Assessment Using a New Database of 200 Benchmark Values journal, March 2018

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journal, January 2004

The (.mu.-oxo)bis[trichloroferrate(III)] dianion revisited
journal, March 1993

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journal, October 1996

The role of databases in support of computational chemistry calculations
journal, October 1996

Shrinking Self-Interaction Errors with the Fermi–Löwdin Orbital Self-Interaction-Corrected Density Functional Approximation
journal, November 2018

Valence bond description of antiferromagnetic coupling in transition metal dimers
journal, May 1981

How Accurate Is Density Functional Theory at Predicting Dipole Moments? An Assessment Using a New Database of 200 Benchmark Values
journal, March 2018

Self-consistent self-interaction corrected density functional theory calculations for atoms using Fermi-Löwdin orbitals: Optimized Fermi-orbital descriptors for Li–Kr
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On the Question of the Total Energy in the Fermi–Löwdin Orbital Self-Interaction Correction Method
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Spurious fractional charge on dissociated atoms: Pervasive and resilient self-interaction error of common density functionals
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Fermi-Löwdin orbital self-interaction correction to magnetic exchange couplings
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About the calculation of exchange coupling constants using density-functional theory: The role of the self-interaction error
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