First principles pseudopotential calculations of electronic and atomic properties of solid and liquid alkali metals

First principles fully nonlocal pseudopotentials are constructed for the alkali metals Li, Na, K. The orthogonalization hole contribution to the pseudopotential is treated exactly and comparison with approximate treatments shows significant differences. The pseudopotentials are used to calculate various solid and liquid properties of these alkalis. The phonon spectra and elastic shear constants are calculated for the solid metal. The liquid structure factor curve is calculated using a Monte Carlo technique. Electrical resistivities of the liquid alkali metals are also calculated. The electronic transport properties are calculated for the first time. A pseudo-atom model is suggested as a more appropriate means of describing the core-electron states used in constructing the pseudopotentials.