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.
The atomic simulation envi- ronment—a python library for working with atoms.Journal of Physics: Condensed Matter, 29(27):273002, 2017
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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.