Symmetry of the atomic electron density in Hartree, Hartree-Fock, and density-functional theories
نویسندگان
چکیده
منابع مشابه
Analytic construction of Hartree-Fock density matrices.
A method is presented for variational calculation of the energy and the spin densities derived from a single-determinant wavefunction. Sum and difference coordinates [unk]R = (1/2)([unk]r(1) + [unk]r(1)) and [unk]r = [unk]r(1) - [unk]r(1) are introduced, and the density matrix P([unk]r(1),[unk]r(1)) is expanded in partial waves in the new coordinate frame: [Formula: see text] The functions h(L)...
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ژورنال
عنوان ژورنال: Physical Review A
سال: 2000
ISSN: 1050-2947,1094-1622
DOI: 10.1103/physreva.62.052511