Consistency between the exchange-correlation (xc) functional used during pseudopotential construction and planewave-based electronic structure calculations is important for an accurate and reliable description of the structure and properties of condensed-phase systems. In this work, we present a general scheme for constructing pseudopotentials with range-separated hybrid (RSH) xc functionals based on the solution of the all-electron radial integro-differential equation for a spherical atomic configuration. As proof-of-principle, we demonstrate pseudopotential construction with the PBE, PBE0, HSE, and sRSH (based on LC-ωPBE0) xc functionals for a select set of atoms, and then investigate the importance of pseudopotential consistency when computing band gaps, equilibrium lattice parameters, bulk moduli, and atomization energies of several solid-state systems. In doing so, we find that pseudopotential consistency errors (PSCE) tend to be systematic and can be as large as 1.4% when computing these properties.
@article{arxiv.2302.11676,
title = {Range-Separated Hybrid Functional Pseudopotentials},
author = {Yang Yang and Georgia Prokopiou and Tian Qiu and Aaron M. Schankler and Andrew M. Rappe and Leeor Kronik and Robert A. DiStasio},
journal= {arXiv preprint arXiv:2302.11676},
year = {2023}
}