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Regensburg 2019 – scientific programme

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O: Fachverband Oberflächenphysik

O 70: Poster Wednesday: Electronic Structure

O 70.9: Poster

Wednesday, April 3, 2019, 17:45–20:00, Poster B2

PyFLOSIC: OpenSource implementation of Fermi-Löwdin orbital self-interaction corrected DFT — •Sebastian Schwalbe1, Lenz Fiedler1, Kai Trepte2, Torsten Hahn1, and Jens Kortus11TU Bergakademie Freiberg, Institute of Theoretical Physics, Germany — 2Central Michigan University, Department of Physics, USA

We present the first developer version of the OpenSource implementation of the Fermi-Löwdin orbital self-interaction correction (FLO-SIC) [1,2] within the highly modular and modern PySCF code infrastructure. FLO-SIC aims to counter the well-known self-interaction error (SIE) of density functional theory (DFT) in a computationally efficient and size-extensive way, replacing the explicit solution of the N2 localization equations with the optimization of 3N so called Fermi-orbital descriptors. The new implementation allows the usage of different unified Hamiltonians and is written in density matrix notation. These methodical changes allow the FLO-SIC method to be applicable on any functional implemented in the libxc library. Various examples for FLO-SIC applied to LDA-PW, the GGA functional PBE as well as the promising metaGGA SCAN functional will be discussed in detail.

M. R. Pederson et al., JCP, vol. 140, 121103 (2014)
S. Schwalbe et al., J. Comput. Chem., vol. 39, 2463 (2018)

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