Data from: Correcting Delocalization Error in Materials with Localized Orbitals and Linear-Response Screening

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This dataset includes R scripts for generating figures from the manuscript: calculated vs. experimental plot of fundamental gaps, band structures. Band structures are computed from data output by wannier90 and lrLOSC, a module for a local fork of the Quantum ESPRESSO suite.

This data package also includes some CSV files with input data (total energies, frontier eigenvalues, lattice parameters) extracted from Quantum ESPRESSO and lrLOSC or input by hand.

Abstract of the preprint: Delocalization error prevents density functional theory (DFT) from reaching its full potential, causing problems like systematically underestimated band gaps and misaligned energy levels at interfaces. We introduce lrLOSC to correct delocalization error in materials over a wide range of band gaps. We predict eleven materials' fundamental gaps to within 0.28 eV, while offering a nonzero correction to the total energy. Molecular properties are improved with the same theory (arXiv:2406.06345). lrLOSC is an essential step toward modeling molecules, materials, and their interfaces within the same DFT framework. ... [Read More]

Data Citation

Williams, J. Z., & Yang, W. (2025). Data and scripts from: Correcting Delocalization Error in Materials with Localized Orbitals and Linear-Response Screening. Duke Research Data Repository. https://doi.org/10.7924/r4vq36h9r

Creator: Yang, Weitao
Williams, Jacob Z.
DOI: 10.7924/r4vq36h9r
Subject: Fundamental gaps
Delocalization error
Localized orbital scaling correction
Density functional theory
Publication Date: February 28, 2025
ARK: ark:/87924/r4vq36h9r
Affiliation: Physics
Chemistry
Publisher: Duke Research Data Repository
Type: Dataset
Format: PDF
DAT
R
CSV
Related Materials: Williams, J. Z., & Yang, W. (2024). Correcting delocalization error in materials with localized orbitals and linear-response screening. Pre-print. https://doi.org/10.48550/arxiv.2406.07351
Funding Agency: National Institutes of Health
National Science Foundation
Grant Number: 5R01GM061870-20
CHE-215483
Contact: Weitao Yang: weitao.yang@duke.edu
License: Creative Commons CC0 1.0 Universal
Title: Data from: Correcting Delocalization Error in Materials with Localized Orbitals and Linear-Response Screening
License: http://creativecommons.org/publicdomain/zero/1.0/
Repository: Duke Research Data Repository

Title	Date Uploaded	Visibility	Actions
README.txt	2025-02-28	Public	Download
bands.tar.gz	2025-02-28	Public	Download
bands_dw_SiC_g0.47714.pdf	2025-02-28	Public	Download
bands_up_LiF_g0.47714.pdf	2025-02-28	Public	Download
bands_up_NaF_g0.47714.pdf	2025-02-28	Public	Download
bands_up_Si_g0.47714.pdf	2025-02-28	Public	Download
calc_v_elec.pdf	2025-02-28	Public	Download
data_e.csv	2025-02-28	Public	Download
data_eig.csv	2025-02-28	Public	Download
data_lit.csv	2025-02-28	Public	Download

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