Self-consistent implementation of locally scaled self-interaction-correction method
Recently proposed local self-interaction correction (LSIC) method [Zope et al., J. Chem. Phys. 151, 214108 (2019)] is a one-electron self-interaction-correction (SIC) method that uses an iso-orbital indicator to apply the SIC at each point in space by scaling the exchange-correlation and Coulomb ene...
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Published in | The Journal of chemical physics Vol. 158; no. 6; p. 064114 |
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Main Authors | , , , , |
Format | Journal Article |
Language | English |
Published |
United States
14.02.2023
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Abstract | Recently proposed local self-interaction correction (LSIC) method [Zope et al., J. Chem. Phys. 151, 214108 (2019)] is a one-electron self-interaction-correction (SIC) method that uses an iso-orbital indicator to apply the SIC at each point in space by scaling the exchange-correlation and Coulomb energy densities. The LSIC method is exact for the one-electron densities, also recovers the uniform electron gas limit of the uncorrected density functional approximation, and reduces to the well-known Perdew-Zunger SIC (PZSIC) method as a special case. This article presents the self-consistent implementation of the LSIC method using the ratio of Weizsäcker and Kohn-Sham kinetic energy densities as an iso-orbital indicator. The atomic forces as well as the forces on the Fermi-Löwdin orbitals are also implemented for the LSIC energy functional. Results show that LSIC with the simplest local spin density functional predicts atomization energies of the AE6 dataset better than some of the most widely used generalized-gradient-approximation (GGA) functional [e.g., Perdew-Burke-Ernzerhof (PBE)] and barrier heights of the BH6 database better than some of the most widely used hybrid functionals (e.g., PBE0 and B3LYP). The LSIC method [a mean absolute error (MAE) of 0.008 Å] predicts bond lengths of a small set of molecules better than the PZSIC-LSDA (MAE 0.042 Å) and LSDA (0.011 Å). This work shows that accurate results can be obtained from the simplest density functional by removing the self-interaction-errors using an appropriately designed SIC method. |
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AbstractList | Recently proposed local self-interaction correction (LSIC) method [Zope et al., J. Chem. Phys. 151, 214108 (2019)] is a one-electron self-interaction-correction (SIC) method that uses an iso-orbital indicator to apply the SIC at each point in space by scaling the exchange-correlation and Coulomb energy densities. The LSIC method is exact for the one-electron densities, also recovers the uniform electron gas limit of the uncorrected density functional approximation, and reduces to the well-known Perdew-Zunger SIC (PZSIC) method as a special case. This article presents the self-consistent implementation of the LSIC method using the ratio of Weizsäcker and Kohn-Sham kinetic energy densities as an iso-orbital indicator. The atomic forces as well as the forces on the Fermi-Löwdin orbitals are also implemented for the LSIC energy functional. Results show that LSIC with the simplest local spin density functional predicts atomization energies of the AE6 dataset better than some of the most widely used generalized-gradient-approximation (GGA) functional [e.g., Perdew-Burke-Ernzerhof (PBE)] and barrier heights of the BH6 database better than some of the most widely used hybrid functionals (e.g., PBE0 and B3LYP). The LSIC method [a mean absolute error (MAE) of 0.008 Å] predicts bond lengths of a small set of molecules better than the PZSIC-LSDA (MAE 0.042 Å) and LSDA (0.011 Å). This work shows that accurate results can be obtained from the simplest density functional by removing the self-interaction-errors using an appropriately designed SIC method. |
Author | Baruah, Tunna Yamamoto, Yoh Romero, Selim Zope, Rajendra R Chang, Po-Hao |
Author_xml | – sequence: 1 givenname: Yoh orcidid: 0000-0002-9599-206X surname: Yamamoto fullname: Yamamoto, Yoh organization: Department of Physics, University of Texas at El Paso, El Paso, Texas 79968, USA – sequence: 2 givenname: Tunna orcidid: 0000-0002-9965-5247 surname: Baruah fullname: Baruah, Tunna organization: Department of Physics, University of Texas at El Paso, El Paso, Texas 79968, USA – sequence: 3 givenname: Po-Hao orcidid: 0000-0003-0444-4672 surname: Chang fullname: Chang, Po-Hao organization: Department of Physics, University of Texas at El Paso, El Paso, Texas 79968, USA – sequence: 4 givenname: Selim orcidid: 0000-0002-2401-6272 surname: Romero fullname: Romero, Selim organization: Department of Physics, University of Texas at El Paso, El Paso, Texas 79968, USA – sequence: 5 givenname: Rajendra R orcidid: 0000-0002-4626-6491 surname: Zope fullname: Zope, Rajendra R organization: Department of Physics, University of Texas at El Paso, El Paso, Texas 79968, USA |
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