Pseudopotentials for meta-GGA calculations

Titelangaben

Gareis, Emmi ; Schelter, Ingo ; Kümmel, Stephan:
Pseudopotentials for meta-GGA calculations.
In: Physical Review B. Bd. 114 (2026) . - 165112.
ISSN 0163-1829
DOI: https://doi.org/10.1103/sc2c-p4qd

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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 nonrel-
ativistic and the relativistic Troullier-Martins pseudopotential scheme using real-space grid based calculations.
We discuss future extensions of the scheme.