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Variation–iteration solution of the Hartree–Fock equations for atomic systems
Author(s) -
Blakemore M.,
Evans G. A.,
Hyslop J.
Publication year - 1977
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560120207
Subject(s) - quadrature (astronomy) , hartree–fock method , operator (biology) , scheme (mathematics) , variation (astronomy) , flexibility (engineering) , fock space , iterative method , mathematics , statistical physics , physics , quantum mechanics , chemistry , mathematical analysis , mathematical optimization , biochemistry , statistics , repressor , astrophysics , transcription factor , optics , gene
A recently proposed scheme based on the variation–iteration method is applied to the solution of the Hartree–Fock equations for atomic systems. The procedure depends on the repeated application of a Green's integral operator which involves a single numerical quadrature at each stage. The integrations are performed by means of a prescription described in a recent paper by the present authors and it is shown that the parallel philosophies of the self‐consistent field and the variation–iteration approaches combine quite naturally. Representative calculations are carried out on three‐and four‐electron systems and the flexibility of the proposed scheme is demonstrated by considering solutions of various forms of the SCF equations.