TY - JOUR
T1 - Range-separated hybrid functional pseudopotentials
AU - Yang, Yang
AU - Prokopiou, Georgia
AU - Qiu, Tian
AU - Schankler, Aaron M.
AU - Rappe, Andrew M.
AU - Kronik, Leeor
AU - Distasio, Robert A.
N1 - Publisher Copyright: © 2023 American Physical Society.
PY - 2023/10/15
Y1 - 2023/10/15
N2 - 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 spherically symmetrized reference atomic configuration. As a proof of principle, we demonstrate pseudopotential construction with the Perdew-Burke-Ernzerhof (PBE), hybrid PBE (PBE0), Heyd-Scuseria-Ernzerhof RSH (HSE06), and screened RSH (SRSH, based on the long-range corrected LC-ωPBE0 RSH) 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 tend to be systematic and can be as large as 0.1 eV (or 1.4%) when computing band gaps.
AB - 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 spherically symmetrized reference atomic configuration. As a proof of principle, we demonstrate pseudopotential construction with the Perdew-Burke-Ernzerhof (PBE), hybrid PBE (PBE0), Heyd-Scuseria-Ernzerhof RSH (HSE06), and screened RSH (SRSH, based on the long-range corrected LC-ωPBE0 RSH) 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 tend to be systematic and can be as large as 0.1 eV (or 1.4%) when computing band gaps.
UR - http://www.scopus.com/inward/record.url?scp=85177612646&partnerID=8YFLogxK
U2 - https://doi.org/10.1103/PhysRevB.108.165142
DO - https://doi.org/10.1103/PhysRevB.108.165142
M3 - مقالة
SN - 2469-9950
VL - 108
JO - Physical Review B
JF - Physical Review B
IS - 16
M1 - 165142
ER -