Parts | Days | Selection | Search | Updates | Downloads | Help
O: Fachverband Oberflächenphysik
O 82: Poster Focus Session: Frontiers of Electronic-Structure Theory - Correlated Electron Materials
O 82.8: Poster
Wednesday, March 14, 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)