Self-interaction correction and dielectric properties of molecules

ORAL

Abstract

We recently used the Fermi-Löwdin orbital implementation of the Perdew-Zunger self-interaction correction (FLO-SIC) to study the impact of self-interaction error on the prediction of dipole moments of molecules and polarizabilities for atoms (DOI: 10.1103/PhysRevA.100.012505). Using FLO-SIC in conjunction with the local spin density approximation (LSDA), the Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation, and the strongly-constrained and appropriately normed (SCAN) meta-GGA, we have found that application of SIC generally improves predictions, but typically results in overshooting reference values. In this talk, we examine this overcorrection and discuss simple approaches to overcome it.

*This material is based upon work supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Award Number DE-SC0018331.

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Presenters

  • Kushantha Withanage

    • Central Michigan Univ

Authors

  • Kushantha Withanage

    • Central Michigan Univ

  • Alexander I Johnson

    • Central Michigan Univ

  • Juan Peralta

    • Physics, Central Michigan University
    • Central Michigan University
    • Central Michigan Univ

  • Yoh Yamamoto

    • University of Texas, El Paso
    • University of Texas at El Paso
    • Physics, University of Texas at El Paso
    • Physics, University of Texas, El Paso

  • Rajendra Zope

    • University of Texas, El Paso
    • Physics, University of Texas at El Paso
    • Physics, University of Texas, El Paso
    • University of Texas at El Paso

  • Tunna Baruah

    • University of Texas, El Paso
    • University of Texas at El Paso
    • Physics, University of Texas at El Paso
    • Physics, University of Texas, El Paso

  • Koblar Alan Jackson

    • Central Michigan University
    • Physics, Central Michigan University
    • Central Michigan Univ