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

2024/06/11 by Williams, Jacob Z., Yang, Weitao
#Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci)

paper · doi:10.48550/arxiv.2406.07351

Abstract

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 0.22 eV, while offering a nonzero total energy correction; molecular properties are improved with a parallel implementation of the same theory [J. Phys. Chem. Lett. 16, 2492 (2025)]. lrLOSC is an essential step toward modeling molecules, materials, and their interfaces within the same DFT framework.

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