Automated Workflow for High-Throughput Calculations of Band Gaps with a Wannier-localized Optimally-Tuned Screened Range-Separated Hybrid Functional

Recently, the Wannier-localized optimally tuned screened range-separated hybrid (WOT-SRSH) functional [1] was shown to accurately compute the band gaps of a variety of solids [1,2,3], tackling a long-standing challange. In this functional, parameters are determined nonemprically by enforcing a generalized ionization potential theorem ansatz and ensuring the long-range exchange interaction is appropriately screened. However, this procedure requires multiple computations to determine the nonempirical parameters. Here, we present an automated workflow, within the Atomate2 framework, that streamlines the tuning procedure, minimizing user input and the number of calculations needed and enabling this functional to be applied to a wider range of materials. We demonstrate this workflow on a set of materials beyond those considered in prior work [1,2,3], comparing with experiments and other empirical hybrid functionals and demonstrating a user-friendly, robust, and computationally-efficient approach for potential high-throughput band gaps prediction.

[1] Wing D. et al., PNAS 118, (2021).

[2] Ohad, G. et al. Phys. Rev. Mater. 6, 104606 (2022).

[3] Ohad, G. et al. arXiv:2309.02117 (2023).