Data and scripts from: Localized orbital scaling correction for periodic systems

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Density functional theory offers accurate structure prediction at acceptable computational cost, but commonly used approximations suffer from delocalization error; this results in inaccurate predictions of quantities such as energy band gaps of finite and bulk systems, energy level alignments, and electron distributions at interfaces. The localized orbital scaling correction (LOSC) was developed to correct delocalization error by using orbitals localized in space and energy. These localized orbitals span both the occupied and unoccupied spaces and can have fractional occupations in order to correct both the total energy and the one-electron energy eigenvalues. We extend the LOSC method to periodic systems, in which the localized orbitals employed are dually localized Wannier functions. In light of the effect of the bulk environment on the electrostatic interaction between localized orbitals, we modify the LOSC energy correction to include a screened Coulomb kernel. For a test set of semiconductors and large-gap insulators, we show that the screened LOSC method consistently improves the band gap compared to the parent density functional approximation. ... [Read More]

Data Citation

Mahler, A., Williams, J.Z., Su, N.Q., Yang, W. (2022): Data and scripts from: Localized orbital scaling correction for periodic systems. Duke Research Data Repository. https://doi.org/10.7924/r4s75hv98

Creator: Mahler, Aaron
Yang, Weitao
Su, Neil Q.
Williams, Jacob Z.
DOI: 10.7924/r4s75hv98
Subject: Density functional theory
Computational materials science
Localized orbital scaling correction
Publication Date: July 12, 2022
ARK: ark:/87924/r4s75hv98
Affiliation: Department of Chemistry, Key Laboratory of Advanced Energy Materials Chemistry (Ministry of Education)
Physics
Renewable Energy Conversion and Storage Center (RECAST), Nankai University
Chemistry
Publisher: Duke Research Data Repository
Language: English
Type: Dataset
Format: PNG
CSV
TXT
R
Related Materials: Mahler, A., Williams, J., Su, N. Q., & Yang, W. (2022). Localized orbital scaling correction for periodic systems. Physical Review. B, 106(3), https://doi.org/10.1103/PhysRevB.106.035147
Mahler, A. et al. (2022). Localized orbital scaling correction for periodic systems. arXiv:2202.01870 (preprint). https://doi.org/10.48550/arXiv.2202.01870
Funding Agency: National Institutes of Health
National Science Foundation
Grant Number: CHE-190033
5R01GM061870-19
Contact: Weitao Yang, weitao.yang@duke.edu
License: Creative Commons CC0 1.0 Universal
Title: Data and scripts from: Localized orbital scaling correction for periodic systems
License: http://creativecommons.org/publicdomain/zero/1.0/
Repository: Duke Research Data Repository

Title	Date Uploaded	Visibility	Actions
README.md	2022-07-12	Public	Download
main_data	2022-07-12	Public
sweep_gamma	2022-07-12	Public
sweep_virtual	2022-07-12	Public

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