Improved band gaps and structural properties from Wannier–Fermi–Löwdin self-interaction corrections for periodic systems

Ravindra Shinde, Sharma S R K C Yamijala, Bryan M Wong*

*Corresponding author for this work

Research output: Contribution to journalArticleAcademicpeer-review

58 Citations (Scopus)
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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. 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.
Original languageEnglish
Article number115501
JournalJournal of physics: Condensed matter
Volume33
Issue number11
Early online date29 Dec 2020
DOIs
Publication statusPublished - 17 Mar 2021
Externally publishedYes

Keywords

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