Pseudopotentials for meta-GGA calculations
Open Access
- 8 September 2026
- journal article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 114 (16)
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.Keywords
Funding Information
- Deutsche Forschungsgemeinschaft
- Bayerisches Staatsministerium für Wissenschaft, Forschung und Kunst
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