Population Analysis in Plane Wave Electronic Structure
By M. D. SEGALL, C. J. PICKARD, R. SHAH and M. C. PAYNE
Cavendish Laboratory (TCM), University of Cambridge, Cambridge,
CB3 0HE, UK.
Dedicated to Prof. A. D. Buckingham on the occasion of his 65th Birthday
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
Mr. Matthew D. Segall
Mon Dec 18 11:22:43 GMT 1995