Berlin 2018 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 10: Focus Session: Frontiers of Electronic-Structure Theory: Correlated Electron Materials I (joint session O/MM/DS/TT/CPP)

O 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 Kortus11TU 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)

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