Computing Fukui functions without differentiating with respect to electron number. I. Fundamentals

摘要

By using perturbations in the molecular external potential, the authors deduce the Fukui function from the change in Kohn-Sham orbital energies, avoiding the troublesome differentiation of the density with respect to electron number. Though this paper focuses on the Fukui function, the same general technique can be used to compute the functional derivative of any observable with respect to the external potential. In this paper, the method is used to compute the Fukui function for the beryllium.atom and the formaldehyde molecule. The follow-up paper (part II) addresses the problem of computing condensed reactivity indicators.