Regensburg 2019 – wissenschaftliches Programm

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TT: Fachverband Tiefe Temperaturen

TT 8: Frontiers of Electronic-Structure Theory: Focus on the Interface Challenge I (joint session O/CPP/DS/TT)

TT 8.4: Vortrag

Montag, 1. April 2019, 11:30–11:45, H9

Progress in Fermi-Löwdin orbital self-interaction correction to DFT — •Torsten Hahn, Sebastian Schwalbe, and Jens Kortus — Institute for Theoretical Physics, Freiberg, Germany

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 selected applications. In addition we discuss strategies to improve the thermochemical and numerical performance of the FLO-SIC approach in combination with state-of-the-art exchange-correlation functionals.

[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] S. Schwalbe et al., J. Comp. Chem., vol. 39, 2463 (2018).