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Regensburg 2019 – wissenschaftliches Programm

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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.

M. R. Pederson et al., JCP, vol. 140, 121103 (2014)
S. Schwalbe et al., J. Comput. Chem., vol. 39, 2463 (2018)
M. Nsangou et al., J. Mol. Struc., vol. 850, 135 (2008)

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