Dresden 2026 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 50: Electronic structure theory II

O 50.2: Vortrag

Dienstag, 10. März 2026, 14:45–15:00, TRE/PHYS

Valence only FLOSIC with pseudo core electrons — •Simon Liebing and Jens Kortus — Institute of Theoretical Physics, TU Bergakademie Freiberg, 09599 Freiberg, Germany

Over the past decade, the FLOSIC method [1, 2] has demonstrated its versatility and applicability to a wide range of systems. However, it has been observed that this method can require significant computational time, particularly when adjusting the core electrons in the case of heavier elements. Previous work has shown that FLOSIC calculations can be effectively carried out using pseudopotentials [3]. In the case of heavier atoms, however it is possible that the valence orbital descriptors may shift too close to the core region due to the limitations of pseudopotentials. In this work, the authors introduce a novel approach to also account for the repulsive interactions between the core and valence electron FLOSIC descriptors in case of pseudopotentials. This method has the potential to significantly reduce the computational cost typically associated with SIC calculations compared to standard DFT methods. References: [1] M. R. Pederson et al., J. Chem. Phys., 140, 121103 (2014) [2] S. Schwalbe, et al., J. Chem. Phys., 153, 8, 2020. [3] S. Liebing et al., DPG Verhandlungen Berlin, O, Session 82, Contribution 8, 2018.

Keywords: density functional theory; self-interaction correction; pseudopotentials; Fermi-Löwdin orbitals