Numerical study of the bi-variational SCF method as a zeroth order dilated electron propagator

Eigenvalues of a bi-variationally obtained effective Hamiltonian are studied as the poles of a zeroth order dilated electron propagator. Their role as the zeroth order estimate of resonance energies and widths in the iterative solution of the dilated electron propagator equations is stressed. Applic...

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Veröffentlicht in:J. Chem. Phys.; (United States) 1983-12, Vol.79 (11), p.5494-5504
Hauptverfasser: MISHRA, M, GOSCINSKI, O, ÖHRN, Y
Format: Artikel
Sprache:eng
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Zusammenfassung:Eigenvalues of a bi-variationally obtained effective Hamiltonian are studied as the poles of a zeroth order dilated electron propagator. Their role as the zeroth order estimate of resonance energies and widths in the iterative solution of the dilated electron propagator equations is stressed. Applications to the Be atom are presented.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.445667