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The Fermi-Löwdin orbital self-interaction correction (FLO-SIC) method with periodic boundary conditions

ORAL

Abstract

The Fermi-Löwdin orbital self-interaction correction (FLO-SIC) method was developed recently to allow an efficient implementation of the Perdew-Zunger formalism for removing electron self-interaction from approximate density functional calculations. FLO-SIC has been shown to yield improved properties for a wide variety of atomic and molecular systems. In this talk we describe how FLO-SIC can be extended to systems with three-dimensional periodicity. We use diamond as a prototypical example to discuss how localized Fermi-Löwdin orbitals (FLOs) are obtained from the canonical Bloch functions and how the FLOs can be used, in turn, to obtain periodic solutions. We will also describe efforts to affirm the importance of SIC for describing localized to itinerant behavior in f-electron materials.[1]

[1]W.M. Temmerman, A. Svane, L. Petit, M. Luders, P. Strange and Z. ZSzotek, Pressure induced valence transitions in f-electron systems, https://doi.org/10.1080/01411590701228703

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Presenters

  • Koblar Jackson

    Central Michigan University, Central Michigan Univ, Physics, Central Michingan University

Authors

  • Koblar Jackson

    Central Michigan University, Central Michigan Univ, Physics, Central Michingan University

  • Juan E Peralta

    Central Michigan Univ, Central Michigan University

  • Kushantha Withanage

    Central Michigan Univ, Central Michigan University

  • Alexander Johnson

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

  • Tunna Baruah

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

  • Dimitrios A Papaconstantopoulos

    Physics, George Mason University

  • John Perdew

    Physics, Temple University, Temple University, Physics, Temple Univesrity, Department of Physics and Department of Chemistry, Temple University, Department of Physics, Temple University

  • Mark Pederson

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