Total energy calculations based on density functional theory are generally a good
approach to obtain the properties of solids. The local density approximation (LDA) is
widely used for calculating the ground state properties of electronic systems; for excited
states the errors are in general unknown. The important aspects of LDA...
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...