title: Full-configuration-interaction study of the metal-insulator transition in model systems: Peierls dimerization in H(n) rings and chains.
abstract: The Peierls dimerization with associated metal-insulator transition is studied in a model systems with ab initio methods. These are chains and rings H(N) of hydrogen atoms treated by full CI using a minimal STO-3G atomic orbital basis for N = 6 to N = 14. We describe and discuss in some detail the potential energy surface governing Peierls' dimerization and study the localization tensor as the indicator of the metal-insulator transition. Results for linear chains and rings are compared.
authors: Laboratoire de Physique Quantique, UMR 5626, Université Paul Sabatier 118, Route de Narbonne, F-31062 Toulouse Cedex, France.
authors: Emmanuel
authors: E
authors: Giner
authors: Gian Luigi
authors: GL
authors: Bendazzoli
authors: Stefano
authors: S
authors: Evangelisti
authors: Antonio
authors: A
authors: Monari