Kohn-Sham DFT with optimally tuned range-separated hybrid (RSH) functionals provides accurate and nonempirical fundamental gaps for a wide variety of finite-size systems. The standard tuning procedure relies on calculation of total energies of charged systems and thus cannot be applied to periodic solids. Here, we develop a framework for tuning the range separation parameter that can be used for periodic and open boundary conditions. The basic idea is to choose the range parameter that results in a stationary point where the fundamental gap obtained by RSH matches the gap obtained from a G0W0 over RSH calculation. The proposed framework is therefore analogous to eigenvalue self-consistent GW (scGW). We assess the method for various solids and obtain very good agreement with scGW results.
@article{arxiv.2102.11041,
title = {Tuning the range separation parameter in periodic systems},
author = {Wenfei Li and Vojtech Vlcek and Helen Eisenberg and Eran Rabani and Roi Baer and Daniel Neuhauser},
journal= {arXiv preprint arXiv:2102.11041},
year = {2021}
}