Berlin 2018 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 10: Focus Session: Frontiers of Electronic-Structure Theory: Correlated Electron Materials I (joint session O/MM/DS/TT/CPP)
CPP 10.7: Vortrag
Montag, 12. März 2018, 12:00–12:15, HL 001
Progress in Fermi-Löwdin orbital self-interaction correction to DFT — •Torsten Hahn1, Sebastian Schwalbe1, Simon Liebing1, Mark Pederson2, and Jens Kortus1 — 1TU Freiberg, Institute for Theoretical Physics, Germany — 2Johns Hopkins University, Department of Chemistry, USA
The accuracy of density functional theory (DFT) calculations is limited by the so called self-interaction error [1]. The recently proposed Fermi-Löwdin orbital based method [2,3,4] for self-interaction correction (FLO-SIC) is a unitary invariant and size extensive approach to overcome this error. We present the current state of the method and discuss the performance of FLO-SIC DFT applied to atoms and molecules in combination with different exchange-correlation functionals. In addition, this method delivers a description of the chemical bonding as intuitive as Lewis theory that may bridge the gap between DFT and chemical intuition.
[1] J. P. Perdew, A. Zunger, Phys. Rev. B 23, 5048 (1981)
[2] M. R. Pederson et al., J. Chem. Phys., vol. 140, 121103 (2014)
[3] M. R. Pederson, J. Chem. Phys., vol. 142, 064112 (2015)
[4] T. Hahn et. al., J. Chem. Phys., vol- 143, 224104 (2015)