Information principles in the theory of electronic structure

Abstract

An alternative information-theoretic derivation of the stockholder principle is given, from the minimum principle of the local Kullback–Leibler missing information relative to the promolecule reference, in terms of the local conditional probabilities of finding an electron on molecular subsystems, and the asymptotic behavior of the Hirshfeld bonded atoms is examined. The extreme physical information principle of Frieden using the Fisher information measure is summarized and applied to derive the Kohn–Sham equations.