Finite jellium models. I. Restricted Hartree-Fock calculations.
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.
Ghosh
Sankha
S
School of Chemistry, University of Nottingham, Nottingham NG7 2RD, United Kingdom.
Gill
Peter M W
PM