A modified coupled-cluster-based investigation of delocalization in tight-binding HamiltoniansA. Boullanger and V. Robert
Laboratoire de Chimie, Ecole normale supérieure de Lyon 46 allée d'Italie, 69364 Lyon Cedex 07, France
received 27 September 2004; accepted in final form 11 January 2005
published online 11 February 2005
The nature of delocalization in a 1D system ruled by a tight-binding Hamiltonian is investigated. Using a local evaluation of the ground-state energy, it is shown that the range of the delocalization effects is rather limited. The method is applied to 1/2- and 1/4-filled systems.
31.15.Dv - Coupled-cluster theory.
31.15.Ne - Self-consistent-field methods.
71.15.Nc - Total energy and cohesive energy calculations.
© EDP Sciences 2005