Population analysis in plane wave electronic structure calculations

Abstract

Abstract Plane wave basis sets are widely used in ab initio electronic structure calculations even though such an expansion in terms of extended states does not provide a natural way of quantifying local atomic properties. To overcome this deficiency we have implemented a scheme for projection of plane wave states onto a localised basis set. This approach is used to calculate atomic charges and bond populations, and is illustrated by application to a selection of small molecules. Finally, we calculate the changes in these quantities induced by adsorption of a molecule onto a zeolite substrate. Thus, using the procedure described in this paper, plane wave calculations can yield the same information as traditional quantum chemical methods.