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 effects resulting from the breaking of angular momentum symmetry are taken into account. Previous work has been limited to spherical approximations to these effects. Spin-polarization effects are incorporated through the local spin-density approximation. Solving the resulting coupled equations allows for a direct calculation of the total energy and the dielectric response of the charge cloud to an applied electric field.I½max , we first note that the computation time scales linearly with this value, but that for the small (a¼alt; 10) values of lmax used in this work, this is ... (For the atomic polarizability calculatoins performed, the dipole (l = 1) component is nonzero.)anbsp;...
|Title||:||Breaking of Spherical Symmetry in Electronic Structure, Free and Immersed Atoms in an Electron Gas|
|Author||:||Skye Forrest Dorsett|
|Publisher||:||ProQuest - 2008|