Building blocks for electron density in free molecules and in condensed matter phases

Abstract

With the density functional theory as the underlying framework, the modeling of the ground-state density p(r), using fragments or bonds as appropriate, is considered in both free molecules and in some condensed phases. Emphasis is placed on bringing the models into contact with both first-principles quantum mechanics and available diffraction experiments. Clusters of alkali metals are specifically referred to, since cluster science affords a bridge between the quantum chemistry of small molecules and condensed phases. Finally, amorphous silicon and both solid and liquid alkali metals are considered. 0