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

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