• 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]

Total Size

57 files (8.69 MB)

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

Thumbnail	Title	Date Uploaded		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