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

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.