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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Approximate functionals for the charge density expressed directly in terms of the Kohn–Sham potential, built from Lindhard response and Connector Theory, reproduce cubic helium densities qualitatively and improve systematically.
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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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Designing explicit functionals for the charge density in terms of a potential
Approximate functionals for the charge density expressed directly in terms of the Kohn–Sham potential, built from Lindhard response and Connector Theory, reproduce cubic helium densities qualitatively and improve systematically.