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A representation of polymer self-consistent field theory equivalent toquantum density functional theory is given in terms of non-orthogonal basissets. Molecular integrals and self-consistent equations for sphericallysymmetric systems using Gaussian basis functions are given, and the bindingenergies and radial electron densities of neutral atoms hydrogen throughkrypton are calculated. An exact electron self-interaction correction isadopted and the Pauli-exclusion principle is enforced through ideas of polymerexcluded-volume. The atoms hydrogen through neon are additionally examinedwithout some approximations which permit cancellation of errors. Correlationsare neglected for both cases in the interest of simplicity and comparisons aremade with Hartree-Fock theory. The implications of the Pauli-exclusionpotential and its approximate form are discussed, and the Pauli model isanalyzed using scaling theory for the uniform electron density case where thecorrect form of the Thomas-Fermi quantum kinetic energy and the Dirac exchangecorrection are recovered.

Gaussian Basis Functions for a Polymer Self-Consistent Field Theory of Atoms