Solving the GP93 inverse problem yields a semilocal exchange factor with hydrogenic exactness and a -1/r tail that, when switched by kinetic-energy and Laplacian indicators, recovers Rydberg-like bound states in s-shell atoms where PBE and SCAN bind none.
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4 Pith papers cite this work. Polarity classification is still indexing.
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Necessary and sufficient conditions are established for the N-representability of the universal one-electron reduced density matrix functional, guaranteeing variational upper bounds on the true energy regardless of interparticle repulsion strength.
Sn incorporation in MBA₂SnₓPb₁₋ₓI₄ distorts octahedra with only minor effect on structural chirality while substantially enhancing phonon chirality, yet without increasing temperature-gradient angular momentum due to mode compensation.
Molecular dynamics with ML force fields shows inorganic layers in MBA2PbI4 lose chirality faster than organic cations with rising temperature due to hydrogen bond breaking.
citing papers explorer
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Semilocal exchange functionals from the exact-exchange condition for the hydrogen atom: Hydrogenic exactness and recovery of Rydberg-like bound states
Solving the GP93 inverse problem yields a semilocal exchange factor with hydrogenic exactness and a -1/r tail that, when switched by kinetic-energy and Laplacian indicators, recovers Rydberg-like bound states in s-shell atoms where PBE and SCAN bind none.
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Necessary and sufficient conditions for the N-representability of functionals of the one-electron reduced density matrix
Necessary and sufficient conditions are established for the N-representability of the universal one-electron reduced density matrix functional, guaranteeing variational upper bounds on the true energy regardless of interparticle repulsion strength.
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Impact of Metal Cation on Chiral Properties of 2D Halide Perovskites
Sn incorporation in MBA₂SnₓPb₁₋ₓI₄ distorts octahedra with only minor effect on structural chirality while substantially enhancing phonon chirality, yet without increasing temperature-gradient angular momentum due to mode compensation.
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Temperature-Dependent Chirality in Halide Perovskites
Molecular dynamics with ML force fields shows inorganic layers in MBA2PbI4 lose chirality faster than organic cations with rising temperature due to hydrogen bond breaking.