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.
Improved adsorption energetics within density-functional theory using revised perdew-burke-ernzerhof functionals.Physical review B, 59(11):7413, 1999
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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.