Fermi-Löwdin orbital self-interaction correction to magnetic exchange couplings

Joshi, Rajendra P.; Trepte, Kai; Withanage, Kushantha P.  K.; Sharkas, Kamal; Yamamoto, Yoh; Basurto, Luis; Zope, Rajendra R.; Baruah, Tunna; Jackson, Koblar A.; Peralta, Juan E.

doi:10.1063/1.5050809

Title: Fermi-Löwdin orbital self-interaction correction to magnetic exchange couplings

Journal Article · 21 October 2018 · Journal of Chemical Physics

DOI: https://doi.org/10.1063/1.5050809 · OSTI ID:1610554

Joshi, Rajendra P. ^[1];

^[2]; Withanage, Kushantha P. K. ^[2];

^[2]; Yamamoto, Yoh ^[3]; Basurto, Luis ^[3]; Zope, Rajendra R. ^[3]; Baruah, Tunna ^[3];

^[2];

^[2]

Central Michigan Univ., Mount Pleasant, MI (United States); DOE/OSTI
Central Michigan Univ., Mount Pleasant, MI (United States)
Univ. of Texas, El Paso, TX (United States)

We analyze the effect of removing self-interaction error on magnetic exchange couplings using the Fermi-Löwdin orbital self-interaction correction (FLOSIC) method in the framework of density functional theory (DFT). We compare magnetic exchange couplings obtained from self-interaction-free FLOSIC calculations with the local spin density approximation (LSDA) with several widely used DFT realizations and wave function based methods. To this end, we employ the linear H–He–H model system, six organic radical molecules, and [Cu₂Cl₆]^2- as representatives of different types of magnetic interactions. Finally, we show that the simple self-interaction-free version of LSDA improves calculated couplings with respect to LSDA in all cases, even though the nature of the exchange interaction varies across the test set, and in most cases, it yields results comparable to modern hybrids and range-separated approximate functionals.

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Research Organization:: Central Michigan Univ., Mount Pleasant, MI (United States)

Sponsoring Organization:: USDOE; USDOE Office of Science (SC)

Grant/Contract Number:: SC0001330

OSTI ID:: 1610554

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 16 Vol. 149; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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