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 82.8: Poster

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

FLO-SIC DFT applied to pseudopotentials — •Simon Liebing, Sebastian Schwalbe, Torsten Hahn, and Jens Kortus — TU Bergakademie Freiberg, Institute for Theoretical Physics, Germany

A method bases on Fermi-Löwdin orbitals to correct the self-interaction error within DFT (FLO-SIC) was developed by Pederson and co-workers. [1,2,3] The authors show how the FLO-SIC method can be used within the pseudopotential methodology. The calculation speedup and accuracy in comparison with all-electron calculations are discussed in detail. The FLO-SIC pseudopotential scheme leads to a similar improvement of the ionization potentials, eigenvalues and bond energies compared to the all-electron variant.

M. R. Pederson et al., JCP, vol. 140, 121103 (2014)
T. Hahn et al., JCP, vol. 143, 224104 (2015)
T. Hahn et al., JCTC (2017)