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arXiv:2302.11676 (cond-mat)
[Submitted on 22 Feb 2023]

Title:Range-Separated Hybrid Functional Pseudopotentials

Authors:Yang Yang, Georgia Prokopiou, Tian Qiu, Aaron M. Schankler, Andrew M. Rappe, Leeor Kronik, Robert A. DiStasio Jr
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Abstract: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-$\omega$PBE0) 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.
Subjects: Materials Science (cond-mat.mtrl-sci); Chemical Physics (physics.chem-ph)
Cite as: arXiv:2302.11676 [cond-mat.mtrl-sci]
  (or arXiv:2302.11676v1 [cond-mat.mtrl-sci] for this version)
  https://doi.org/10.48550/arXiv.2302.11676

Submission history

From: Robert A. DiStasio Jr. [view email]
[v1] Wed, 22 Feb 2023 22:23:01 UTC (204 KB)
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