The paper introduces ϑ-PBE, a non-empirical Hessian-level meta-GGA that distinguishes one-electron density limits better than standard iso-orbital indicators and provides a roadmap for self-consistent PAW implementation.
Ionic relaxations were performed using the BFGS algorithm until forces dropped below 0.05 eV/Å (0.08 eV/Å for Ni)
1 Pith paper cite this work. Polarity classification is still indexing.
1
Pith paper citing it
fields
physics.chem-ph 1years
2026 1verdicts
CONDITIONAL 1representative citing papers
citing papers explorer
-
Self-consistent Hessian-level meta-generalized gradient approximation
The paper introduces ϑ-PBE, a non-empirical Hessian-level meta-GGA that distinguishes one-electron density limits better than standard iso-orbital indicators and provides a roadmap for self-consistent PAW implementation.