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An interative scheme for electronic systems using one-electron green's functions

✍ Scribed by J. Hyslop; D. Rees

Publisher
John Wiley and Sons
Year
1976
Tongue
English
Weight
551 KB
Volume
10
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

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.

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