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Finite jellium models. I. Restricted Hartree-Fock calculations

Ghosh, Sankha; Gill, Peter


Restricted Hartree-Fock calculations have been performed on the Fermi configurations of n electrons confined within a cube. The self-consistent-field orbitals have been expanded in a basis of N particle-in-a-box wave functions. The difficult one- and two-electron integrals have been reduced to a small set of canonical integrals that are calculated accurately using quadrature. The total energy and exchange energy per particle converge smoothly toward their limiting values as n increases; the...[Show more]

CollectionsANU Research Publications
Date published: 2005
Type: Journal article
Source: Journal of Chemical Physics
DOI: 10.1063/1.1873552


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