Full-Configuration-Interaction Study of the Metal-Insulator Transition in a Model System: Hn Linear Chains (n=4, 6, ..., 16)

The metal-insulator transition induced by electron correlation (Mott transition) is studied with ab initio full CI methods in model systems. These are linear chains of equally spaced hydrogen atoms. Different indicators of the metal-insulator transition (maximum of the localization tensor or of the polarizability) are used and discussed. It is shown that the different indicators give concordant results, and that the transition is associated to a change in electron correlation, measured by the particle-hole symmetric correlation entropy. (C) 2011 Wiley Periodicals, Inc. Int J Quantum Chem 111: 3416-3423, 2011