Premium
An interative scheme for electronic systems using one‐electron green's functions
Author(s) -
Hyslop J.,
Rees D.
Publication year - 1976
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.560100410
Subject(s) - classification of discontinuities , generalization , wave function , hydrogen atom , helium atom , scheme (mathematics) , hartree–fock method , atom (system on chip) , iterative and incremental development , iterative method , mathematics , quantum mechanics , electron , limit (mathematics) , physics , mathematical analysis , computer science , mathematical optimization , group (periodic table) , software engineering , embedded system
In this paper an iterative generalization of the minimum principle proposed for electronic systems by Hall, Hyslop, and Rees is investigated. It is shown that this generalization still retains the advantage of using members of a larger class of trial wave‐functions, for example those with discontinuities, as initial approximations to the wave‐functions. This scheme has the advantage that, at each stage of iteration, an upper bound is obtained which is at least as good as that obtained previously. The theory is first applied to the hydrogen atom. It is then adapted to estimate the Hartree–Fock energy of the helium atom, the Hartree–Fock limit being obtained after a relatively small number of iterations.