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 82.5: Poster
Mittwoch, 14. März 2018, 18:15–20:30, Poster A
Towards chemical accuracy of FLO-SIC — •Sebastian Schwalbe1, Torsten Hahn1, Simon Liebing1, Kai Trepte2, and Jens Kortus1 — 1TU Bergakademie Freiberg, Institute for Theoretical Physics, Germany — 2Central Michigan University, Department of Physics, USA
Fermi-Löwdin orbital self-interaction correction (FLO-SIC) [1,2,3] is applied to atoms and molecules as defined in the standard G2-1 test set. Within this systematic study calculated ionization potentials and binding energies are compared with experimental values. It will be shown that the FLO-SIC method provides significant improvements towards chemical accuracy by using the framework with the LSDA functional, but noteworthy worse performance in combination with the PBE-GGA or other GGA functionals.
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)