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Atomic vibrations in a self-consistent-field atom-in-jellium model of condensed matter.

The electronic structure of many of the elemental solids is fairly well represented by a single atom embedded in a degenerate electron gas. This is particularly true for bulk properties such as the equation of state of highly compressed matter. Because the atom-in-jellium model is spherically symmetric, it is simpler than band-structure models. We study what happens when the nucleus is moved off center in the atomic cell to form a nonspherical system. This forms the basis of an Einstein model of atomic vibrations. The model is used to calculate Einstein temperatures and Grueneisen constants of simple solids by self-consistent-field electronic-structure methods.