Nonempirical Range-Separated Hybrid Functional with Spatially Dependent Screened Exchange

Electronic structure calculations based on density functionaltheory(DFT) have successfully predicted numerous ground-state propertiesof a variety of molecules and materials. However, exchange and correlationfunctionals currently used in the literature, including semilocaland hybrid functionals, are often inaccurate to describe the electronicproperties of heterogeneous solids, especially systems composed ofbuilding blocks with large dielectric mismatch. Here, we present adielectric-dependent range-separated hybrid functional, screened-exchangerange-separated hybrid (SE-RSH), for the investigation of heterogeneousmaterials. We define a spatially dependent fraction of exact exchangeinspired by the static Coulomb-hole and screened-exchange (COHSEX)approximation used in many-body perturbation theory, and we show thatthe proposed functional accurately predicts the electronic structureof several nonmetallic interfaces, three- and two-dimensional, pristine,and defective solids and nanoparticles.