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O: Fachverband Oberflächenphysik

O 70: Poster Wednesday: Electronic Structure

O 70.7: Poster

Mittwoch, 3. April 2019, 17:45–20:00, Poster B2

Fermi-Löwdin orbital self-interaction corrected DFT: application to phenolic acids — •Jakob Kraus, Sebastian Schwalbe, Torsten Hahn, and Jens Kortus — TU Bergakademie Freiberg, Institute of Theoretical Physics, Germany

The Fermi-Löwdin orbital self-interaction correction (FLO-SIC)[1] aims to counter the well-known self-interaction error (SIE) of density functional theory (DFT) in a computationally efficient and size-extensive way. FLO-SIC has been shown to reproduce the correct -1/r behavior of the potential as well as an adequate binding energy curve for stretched-bonds systems, a clear improvement over uncorrected DFT [2]. For selected phenolic acids, namely gallic acid and some of its derivatives, the bond-dissociation enthalpies (BDEs) as well as the ionization potentials (IPs) have been evaluated in the gas phase and in several test solvents. These molecular properties will be useful to predict a reaction path for the well-documented antioxidant properties of phenolic acids [3]. All results are presented as a comparison between uncorrected DFT and the most recent implementation of FLO-SIC DFT.

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