The Role of Self-Interaction Corrections, Vibrations, and Spin-Orbit in Determining the Ground Spin State in a Simple Heme

The Role of Self-Interaction Corrections, Vibrations, and Spin-Orbit in Determining the Ground Spin State in a Simple Heme

Without self-interaction corrections or the use of hybrid functionals, approximations to the density-functional theory (DFT) often favor intermediate spin systems over high-spin systems. In this paper, we apply the recently proposed Fermi–Löwdin-orbital self-interaction corrected density functional...

Szczegółowa specyfikacja

Opis bibliograficzny
Główni autorzy: Der-you Kao, Mark R. Pederson, Torsten Hahn, Tunna Baruah, Simon Liebing, Jens Kortus
Format: Artykuł
Język:English
Wydane: MDPI AG 2017-10-01
Seria:Magnetochemistry
Hasła przedmiotowe:
self-interaction correction
density functional theory
iron porphyrin
low-lying state
Dostęp online:https://www.mdpi.com/2312-7481/3/4/31

Internet

https://www.mdpi.com/2312-7481/3/4/31

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