Bulletin of the American Physical Society
APS March Meeting 2019
Volume 64, Number 2
Monday–Friday, March 4–8, 2019; Boston, Massachusetts
Session E31: Design and Control of Molecular Magnets (QIS2)
8:00 AM–10:48 AM,
Tuesday, March 5, 2019
BCEC
Room: 203
Sponsoring
Units:
DCP GMAG
Chair: Mark Pederson, United States Department of Energy
Abstract: E31.00005 : Self-interaction effects in the density functional description of iron(II) spin-crossover molecules
10:00 AM–10:12 AM
Presenter:
Torsten Hahn
(Theoretical Physics, Technical University Freiberg)
Authors:
Torsten Hahn
(Theoretical Physics, Technical University Freiberg)
Sebastian Schwalbe
(Theoretical Physics, Technical University Freiberg)
Julia Richter
(Theoretical Physics, Technical University Freiberg)
We present results on different Fe2+ ions using self-interaction corrected semilocal exchange-correlation functionals [1,2,3] within the FLO-SIC DFT framework and we focus on the energy differences between the various spin states. Further we compare our data to high level quantum chemical calculations.
[1] M. R. Pederson, A. Ruzsinszky, and J. P. Perdew, J. Chem. Phys. 140, 121103 (2014).
[2] M. R. Pederson, J. Chem. Phys. 142, 064112 (2015).
[3] T. Hahn, S. Liebing, J. Kortus, and M. R. Pederson, J. Chem. Phys. 43, 224104 (2015).
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