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.
Generalized gradient approximation made simple.Physical review letters, 77(18):3865
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Ca extraction from post-spinel CaV2O4 is kinetically limited to at most half theoretical capacity at 298 K by high Ca migration barriers in the ordered γ phase and a persistent γ–δ two-phase region.
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.
A physics-informed framework reconstructs 3D atomic coordinates and dynamics of free-standing graphene from single low-dose TEM images with sub-angstrom out-of-plane accuracy.
Hydrogenated trilayer MB4H compounds are dynamically stable with boron-dominated metallic bands and electron-phonon coupling strengths that yield multi-gap superconductivity with Tc up to 64 K for CaB4H.
citing papers explorer
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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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Phase stability and ionic transport in post-spinel CaV$_2$O$_4$ cathode
Ca extraction from post-spinel CaV2O4 is kinetically limited to at most half theoretical capacity at 298 K by high Ca migration barriers in the ordered γ phase and a persistent γ–δ two-phase region.
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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.
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Physics-Informed 3D Atomic Reconstruction and Dynamics of Free-Standing Graphene from Single Low-Dose TEM Images
A physics-informed framework reconstructs 3D atomic coordinates and dynamics of free-standing graphene from single low-dose TEM images with sub-angstrom out-of-plane accuracy.
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Stability, electronic disruption, and anisotropic superconductivity of hydrogenated trilayer metal tetraborides (MB$_{4}$H; M=Be, Mg, Ca, Al)
Hydrogenated trilayer MB4H compounds are dynamically stable with boron-dominated metallic bands and electron-phonon coupling strengths that yield multi-gap superconductivity with Tc up to 64 K for CaB4H.