Berlin 2018 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 82: Poster Focus Session: Frontiers of Electronic-Structure Theory - Correlated Electron Materials

O 82.4: Poster

Mittwoch, 14. März 2018, 18:15–20:30, Poster A

Reliable magnetic properties for spin-crossover complexes with Fermi-Löwdin orbital self-interaction corrected DFT ? — •Julia Richter, Sebastian Schwalbe, Jens Kortus, and Torsten Hahn — TU Freiberg, Institute for Theoretical Physics, Germany

Octahedral Fe2+ molecules are particularly interesting as they often exhibit a spin-crossover transition. The existing semilocal exchange-correlation functionals used in density functional theory (DFT) calculations are known to fail badly in predicting the energy differences between the various spin states of these molecules. We apply the recently developed Fermi-Löwdin orbital self-interaction correction (FLO-SIC) [1,2] to [Fe(H2O)6]2+, [Fe(NH3)6]2+, [Fe(NCH)6]2+ and [Fe(CO)6]2+ complexes and we benchmark against non-SIC corrected DFT and diffusion Monte Carlo results [3]. We expect, that the correct treatment of the exchange energy within the FLO-SIC method leads to improved description of spin states.

[1] M. R. Pederson et al., J. Chem. Phys., vol. 140, 121103 (2014)
[2] M. R. Pederson, J. Chem. Phys., vol. 142, 064112 (2015)
[3] Droghetti, A. et. al., J. Chem. Phys., vol. 137, 124303 (2012).

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