A Unified Dielectric-Dependent Hybrid Functional for Accurate Band Gaps across Dimensions

Abstract

Predicting fundamental band gaps across material classes and dimensionalities remains a central challenge in electronic-structure theory. Here, we show that intrinsic dielectric screening provides a unified control parameter for nonlocal exchange from bulk to low-dimensional and heterogeneous materials. We introduce a geometry-independent dielectric response and incorporate it self-consistently into a nonempirical screened-dielectric-dependent hybrid functional. Benchmarks for 100 materials spanning bulk, two-dimensional, one-dimensional, and mixed-dimensional systems show near-GW accuracy at the computational cost of generalized Kohn-Sham theory. These results reveal a screening-exchange-gap relation in which reduced dimensionality weakens intrinsic dielectric screening, strengthens nonlocal exchange, and drives the opening of fundamental gaps.