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Pseudopotentials for meta-GGA calculations

Emmi Gareis, Ingo Schelter, and Stephan Kümmel*

  • *Contact author: stephan.kuemmel@uni-bayreuth.de
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Phys. Rev. B 114, 165112 – Published 8 September, 2026

DOI: https://doi.org/10.1103/sc2c-p4qd

Abstract

The construction of consistent pseudopotentials for exchange-correlation approximations that depend on the kinetic energy density [meta-generalized gradient approximations (meta-GGAs)] is challenging because of their explicit orbital dependence. However, modern meta-GGAs use the kinetic energy density to distinguish between one- and many-electron regions of space, and therefore, the straightforward use of inconsistent, e.g., GGA-based pseudopotentials, can lead to substantial errors. We here discuss a scheme for constructing pseudopotentials that incorporate the atomic kinetic energy density in the spirit of a core correction. This considerably increases the accuracy of meta-GGA calculations that use pseudopotentials. Examples and tests are presented for the nonrelativistic and the relativistic Troullier-Martins pseudopotential scheme using real-space grid based calculations. We discuss future extensions of the scheme.

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Phys. Rev. B 114, 165112– Published 8 September, 2026
  • Received 20 March 2026
  • Revised 30 July 2026
  • Accepted 5 August 2026
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