Immersion energies for an impurity in a homogeneous electron gas with a uniform positive background charge density have been calculated numerically using density functional theory. The numerical aspects of this problem are very demanding and have not been properly discussed in previous work. The numerical problems are related to approximations...
Total electronic energies are calculated numerically for
free and singly-ionized He, Li, C, and Ne atoms using density
functional theory. Immersion energies are calculated for a single
C impurity atom embedded or absorbed into a charge-neutral system
composed of a free-electron gas with uniform positive background,
also called 'jellium'. Nonspherical...
Electronic structure calculations for free and immersed atoms are performed in the context of unrestricted Hartree-Fock Theory. Spherical symmetry is broken, lifting de-generacies in electronic configurations involving the magnetic quantum number m. Basis sets, produced from density functional theory, are then explored for completeness. Com-parison to spectroscopic data is done...