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Densityhyphen;determined orthonormal orbital approach to atomic energy functionalsa)

机译:Densityhyphen;determined orthonormal orbital approach to atomic energy functionalsa)

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Orthonormal orbitals systematically constructed from the electron density are employed to obtain various closed expressions for approximate atomic energy functionals. A threehyphen;dimensional generalization of a construction originally due to Harriman is proposed. Numerical assessments are made of several new density functionals by evaluating them using accurate Hartreendash;Fock densities and by solving the corresponing Euler equations for electron density. The molecular virial theorem is stated and proved in a form particularly suitable for density functional theory.

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