Finite jellium models. I. Restricted Hartree-Fock calculations

Sankha Ghosh*, Peter M.W. Gill

*Corresponding author for this work

    Research output: Contribution to journalArticlepeer-review

    7 Citations (Scopus)

    Abstract

    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 highest occupied molecular orbital-lowest unoccupied molecular orbital gap and Dirac coefficient converge erratically. However, the convergence in all cases is slow.

    Original languageEnglish
    Article number154108
    JournalJournal of Chemical Physics
    Volume122
    Issue number15
    DOIs
    Publication statusPublished - 15 Apr 2005

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