Localized orbital scaling correction for periodic systems

Abstract

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 (sLOSC) method consistently improves the band gap compared to the parent density functional approximation.

12 pages + appendix. Updated after reviewer comments

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• The reliability of hybrid functionals for accurate fundamental and optical gap prediction of bulk solids and surfaces
• Electronic structure and optical properties of halide double perovskites from a Wannier-localized optimally-tuned screened range-separated hybrid functional
• Ionization Potentials and Fundamental Gaps in Atomic Systems from the Ensemble-DFT Approach
• Predicting electronic screening for fast Koopmans spectral functional calculations
• Correcting Delocalization Error in Materials with Localized Orbitals and Linear-Response Screening
• Foundations of the ionization potential condition for localized electron removal in density functional theory
• How Semilocal Are Semilocal Density Functional Approximations? -Tackling Self-Interaction Error in One-Electron Systems
• Wannier Functions Dually Localized in Space and Energy
• Eliminating Delocalization Error through Localized Orbital Scaling Correction with Orbital Relaxation from Linear Response