Nonempirical Range-Separated Hybrid Functional with Spatially Dependent Screened Exchange

TL;DR

This paper introduces a novel dielectric-dependent range-separated hybrid functional with spatially varying screened exchange, improving the accuracy of electronic structure predictions for heterogeneous materials in density functional theory.

Contribution

The paper proposes a new functional, SE-RSH, that incorporates spatially dependent exchange based on the COHSEX approximation, enhancing modeling of heterogeneous systems.

Findings

Accurately predicts electronic structures of non-metallic interfaces.

Effective for pristine and defective solids and nanoparticles.

Improves upon existing exchange-correlation functionals.

Abstract

Electronic structure calculations based on Density Functional Theory have successfully predicted numerous ground state properties of a variety of molecules and materials. However, exchange and correlation functionals currently used in the literature, including semi-local and hybrid functionals, are often inaccurate to describe the electronic properties of heterogeneous solids, especially systems composed of building blocks with large dielectric mismatch. Here, we present a dielectric-dependent range-separated hybrid functional, SE-RSH, for the investigation of heterogeneous materials. We define a spatially dependent fraction of exact exchange inspired by the static Coulomb-hole and screened-exchange (COHSEX) approximation used in many body perturbation theory, and we show that the proposed functional accurately predicts the electronic structure of several non-metallic interfaces, three- and two-dimensional, pristine and defective solids and nanoparticles.