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:
-
- Central Michigan Univ., Mount Pleasant, MI (United States)
- 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. https://doi.org/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. https://doi.org/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 = {Mon Oct 22 00:00:00 EDT 2018},
month = {Mon Oct 22 00:00:00 EDT 2018}
}
Web of Science
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