Berlin 2018 – wissenschaftliches Programm
O 82: Poster Focus Session: Frontiers of Electronic-Structure Theory - Correlated Electron Materials
O 82.6: Poster
Mittwoch, 14. März 2018, 18:15–20:30, Poster A
Improvements for FLO-SIC: Electron force field (eFF) and Frozen-Core Approximation — •Sebastian Schwalbe1, Simon Liebing1, Kai Trepte2, Torsten Hahn1, and Jens Kortus1 — 1TU Bergakademie Freiberg, Institute for Theoretical Physics, Germany — 2Central Michigan University, Department of Physics, USA
The Fermi-Löwdin orbital self-interaction correction (FLO-SIC) [1,2,3] is computational limited by the time
needed for the optimization of reference positions in real space, namely the Fermi-Orbital-descriptors (FODs).
Using the electron force field (eFF) for pre-optimization of these positions enables a significant speed-up of any FLO-SIC calculation.
Further, the authors give a short review on other speed-up possibilities. In particular
a so called Frozen-Core FLO-SIC method is discussed. Finally, a general speed-up methodology
combining all the aforementioned techniques is proposed.
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)