Dresden 2020 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 81: Poster Session - New Methods: Theory

O 81.2: Poster

Mittwoch, 18. März 2020, 18:15–20:00, P2/EG

PyFLOSIC: Insights, developments and progress — •Sebastian Schwalbe1, Jakob Kraus1, Kai Trepte2, and Jens Kortus11TU Bergakademie Freiberg, Germany — 2Central Michigan University, USA

We present the current status as well as new developments within PyFLOSIC [1,2], an Open-Source implementation of the Fermi-Löwdin orbital self-interaction correction (FLO-SIC) [3,4] based on 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). Within PyFLOSIC, the FLO-SIC method can be applied to any functional implemented in the libxc library. The new implementation is written in the python programming language. The choice of python enables fast developments to implement numerical speed-ups, algorithmic advances as well as the extension of the FLO-SIC method to new research topics. Various results for extended molecules and preliminary results for solids are discussed in detail.

[1] S. Schwalbe et al., arXiv:1905.02631 (2019)
[2] S. Schwalbe et al., JCC, vol. 40, 2843 (2019)
[3] S. Schwalbe et al., JCC, vol. 39, 2463 (2018)
[4] M. R. Pederson et al., JCP, vol. 140, 121103 (2014)

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