Gaussian basis functions for an orbital‐free‐related density functional theory of atoms

A representation of polymer self-consistent field theory equivalent to quantum density functional is given in terms non-orthogonal basis sets. Molecular integrals and equations for spherically symmetric systems using Gaussian functions are given, the binding energies radial electron densities neutral atoms hydrogen through krypton calculated. An exact self-interaction correction adopted Pauli-exclusion principle enforced ideas excluded-volume. The neon examined without some approximations which permit cancellation errors spontaneous shell structure observed. Correlations neglected interest simplicity comparisons made with Hartree–Fock theory. implications potential its approximate form discussed, Pauli model analyzed scaling uniform case where correct Thomas–Fermi kinetic energy Dirac exchange recovered.