Berlin 2018 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 82: Poster Focus Session: Frontiers of Electronic-Structure Theory - Correlated Electron Materials

O 82.1: Poster

Mittwoch, 14. März 2018, 18:15–20:30, Poster A

Implementation of the Strongly Constrained and Appropriately Normed Semilocal Density Functional (SCAN) with Self Interaction Correction (SIC) — •Lenz Fiedler, Jens Kortus, Torsten Hahn, and Sebastian Schwalbe — TU Freiberg, Institute for Theoretical Physics, Freiberg, Germany

Density Functional Theory (DFT) has become the most important computational method for the calculation of electronic structure. In order to calculate the exchange and correlation energy of a given system, there exists a wide variety of functionals. One of the recent developments in that area is the introduction of the SCAN functional [1]. Even such modern exchange-correlation functionals like SCAN are still subject to the self-interaction error [2]. The recently proposed Fermi-Löwdin orbital method for self-interaction correction (FLO-SIC)[3-4] seeks to correct this self-interaction error.
We therefore present the results of an implementation of the SCAN functional in the Naval Research Laboratory Molecular Orbital Library (NRLMOL). This implementation is used to verify the computational properties of the SCAN functional as well as to enable the combination of SCAN and FLO-SIC in order to further improve the results of DFT calculations.
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