Atomic information entropies beyond the Hartree-Fock limit

Abstract

Atomic information entropies are computed from configuration interaction wavefunctions for members of the lithium isoelectronic series. For each member of the series, a sequence of wavefunctions built from increasingly larger basis sets is generated which satisfies a density convergence criterion, and exhibits a monotonic behaviour with respect to the density generated from the wavefunctions. Studies of the behaviour of the entropies along a sequence for a particular atom includes trends which have been shown to be present at the Hartree-Fock level. Results suggest that the position and momentum entropies are sensitive to small changes in density and thus can be useful indicators of the quality of the density. The sum of the entropies is also shown to be a useful indicator when density differences are larger. The nature of the information entropy-energy relationship is examined.