Insights from Intracules
Prof Peter M.W. Gill, School of Chemistry, University of Nottingham (UK)
Email: Peter.Gill@nottingham.ac.uk
Vendredi, 16 juin 2000, 14h30
We argue that the dependence of traditional density functional
theory (DFT) on the one-electron density alone is both its
strength and its weakness. We argue that progress beyond
Kohn-Sham DFT involves the introduction of two-electron
information and present intracules as a natural and concise
source of this. We define a number of special cases, including
J- and K- intracules, and discuss these in the context of both
model systems and real molecules.