2023/02/22 by Yang, Yang, Prokopiou, Georgia, Qiu, Tian +4
#Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci)
paper · doi:10.48550/arxiv.2302.11676
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.