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.
Inhomogeneous electron gas.Physical review, 136(3B):B864
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An expander-graph-transformer ansatz yields a linear-scaling non-local XC functional that recovers the H2 dissociation curve in the strongly correlated regime and gives promising results on planar H4.
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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.
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Expander attention as exchange-correlation
An expander-graph-transformer ansatz yields a linear-scaling non-local XC functional that recovers the H2 dissociation curve in the strongly correlated regime and gives promising results on planar H4.