Europhys. Lett.
Volume 69, Number 6, March 2005
Page(s) 906 - 912
Section Atomic and molecular physics
Published online 11 February 2005
Europhys. Lett., 69 (6), pp. 906-912 (2005)
DOI: 10.1209/epl/i2004-10428-6

A modified coupled-cluster-based investigation of delocalization in tight-binding Hamiltonians

A. 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