Improved band gaps and structural properties from Wannier–Fermi–Löwdin self-interaction corrections for periodic systems
Abstract
The accurate prediction of band gaps and structural properties in periodic systems continues to be one of the central goals of electronic structure theory. However, band gaps obtained from popular exchange–correlation (XC) functionals (such as LDA and PBE) are severely underestimated partly due to the spurious self-interaction error (SIE) inherent to these functionals. In this work, we present a new formulation and implementation of Wannier function-derived Fermi–Löwdin (WFL) orbitals for correcting the SIE in periodic systems. Since our approach utilizes a variational minimization of the self-interaction energy with respect to the Wannier charge centers (WCC), it is computationally more efficient than the HSE hybrid functional and other self-interaction corrections that require a large number of transformation matrix elements. Here, calculations on several (17 in total) prototypical molecular solids, semiconductors, and wide-bandgap materials show that our WFL self-interaction correction approach gives better band gaps and bulk moduli compared to semilocal functionals, largely due to the partial removal of self-interaction errors.
- Publication Date:
- Research Org.:
- Univ. of California, Riverside, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1818299
- Grant/Contract Number:
- SC0016269
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Physics. Condensed Matter
- Additional Journal Information:
- Journal Volume: 33; Journal Issue: 11; Journal ID: ISSN 0953-8984
- Publisher:
- IOP Publishing
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
Citation Formats
Shinde, Ravindra, Yamijala, Sharma S. R. K. C., and Wong, Bryan M. Improved band gaps and structural properties from Wannier–Fermi–Löwdin self-interaction corrections for periodic systems. United States: N. p., 2020.
Web. doi:10.1088/1361-648x/abc407.
Shinde, Ravindra, Yamijala, Sharma S. R. K. C., & Wong, Bryan M. Improved band gaps and structural properties from Wannier–Fermi–Löwdin self-interaction corrections for periodic systems. United States. https://doi.org/10.1088/1361-648x/abc407
Shinde, Ravindra, Yamijala, Sharma S. R. K. C., and Wong, Bryan M. Tue .
"Improved band gaps and structural properties from Wannier–Fermi–Löwdin self-interaction corrections for periodic systems". United States. https://doi.org/10.1088/1361-648x/abc407. https://www.osti.gov/servlets/purl/1818299.
@article{osti_1818299,
title = {Improved band gaps and structural properties from Wannier–Fermi–Löwdin self-interaction corrections for periodic systems},
author = {Shinde, Ravindra and Yamijala, Sharma S. R. K. C. and Wong, Bryan M.},
abstractNote = {The accurate prediction of band gaps and structural properties in periodic systems continues to be one of the central goals of electronic structure theory. However, band gaps obtained from popular exchange–correlation (XC) functionals (such as LDA and PBE) are severely underestimated partly due to the spurious self-interaction error (SIE) inherent to these functionals. In this work, we present a new formulation and implementation of Wannier function-derived Fermi–Löwdin (WFL) orbitals for correcting the SIE in periodic systems. Since our approach utilizes a variational minimization of the self-interaction energy with respect to the Wannier charge centers (WCC), it is computationally more efficient than the HSE hybrid functional and other self-interaction corrections that require a large number of transformation matrix elements. Here, calculations on several (17 in total) prototypical molecular solids, semiconductors, and wide-bandgap materials show that our WFL self-interaction correction approach gives better band gaps and bulk moduli compared to semilocal functionals, largely due to the partial removal of self-interaction errors.},
doi = {10.1088/1361-648x/abc407},
journal = {Journal of Physics. Condensed Matter},
number = 11,
volume = 33,
place = {United States},
year = {Tue Dec 29 00:00:00 EST 2020},
month = {Tue Dec 29 00:00:00 EST 2020}
}
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