Analytic construction of Hartree-Fock density matrices
AUTOR(ES)
Payne, Philip W.
RESUMO
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 = ½([unk]r1 + [unk]r1) and [unk]r = [unk]r1 - [unk]r1 are introduced, and the density matrix P([unk]r1,[unk]r1) is expanded in partial waves in the new coordinate frame: [Formula: see text] The functions hL(ε,r) are bound or continuum hydrogenic functions with energy ε.
ACESSO AO ARTIGO
http://www.pubmedcentral.nih.gov/articlerender.fcgi?artid=350269Documentos Relacionados
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