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

Abstract

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.

Authors:
 [1]; ORCiD logo [1];  [1]; ORCiD logo [1];  [2];  [2];  [2];  [2]; ORCiD logo [1]; ORCiD logo [1]
  1. Central Michigan Univ., Mount Pleasant, MI (United States)
  2. Univ. of Texas, El Paso, TX (United States)
Publication Date:
Research Org.:
Central Michigan Univ., Mount Pleasant, MI (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1610554
Alternate Identifier(s):
OSTI ID: 1478443
Grant/Contract Number:  
SC0001330
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 149; Journal Issue: 16; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; chemistry; physics

Citation Formats

Joshi, Rajendra P., Trepte, Kai, Withanage, Kushantha P. K., Sharkas, Kamal, Yamamoto, Yoh, Basurto, Luis, Zope, Rajendra R., Baruah, Tunna, Jackson, Koblar A., and Peralta, Juan E. Fermi-Löwdin orbital self-interaction correction to magnetic exchange couplings. United States: N. p., 2018. Web. doi:10.1063/1.5050809.
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. Fermi-Löwdin orbital self-interaction correction to magnetic exchange couplings. United States. doi:10.1063/1.5050809.
Joshi, Rajendra P., Trepte, Kai, Withanage, Kushantha P. K., Sharkas, Kamal, Yamamoto, Yoh, Basurto, Luis, Zope, Rajendra R., Baruah, Tunna, Jackson, Koblar A., and Peralta, Juan E. Mon . "Fermi-Löwdin orbital self-interaction correction to magnetic exchange couplings". United States. doi:10.1063/1.5050809. https://www.osti.gov/servlets/purl/1610554.
@article{osti_1610554,
title = {Fermi-Löwdin orbital self-interaction correction to magnetic exchange couplings},
author = {Joshi, Rajendra P. and Trepte, Kai and Withanage, Kushantha P. K. and Sharkas, Kamal and Yamamoto, Yoh and Basurto, Luis and Zope, Rajendra R. and Baruah, Tunna and Jackson, Koblar A. and Peralta, Juan E.},
abstractNote = {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.},
doi = {10.1063/1.5050809},
journal = {Journal of Chemical Physics},
number = 16,
volume = 149,
place = {United States},
year = {2018},
month = {10}
}

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