Volume 69, Number 6, March 2005
|Page(s)||906 - 912|
|Section||Atomic and molecular physics|
|Published online||11 February 2005|
A modified coupled-cluster–based investigation of delocalization in tight-binding Hamiltonians
Laboratoire de Chimie, Ecole normale supérieure de Lyon 46 allée d'Italie, 69364 Lyon Cedex 07, France
Accepted: 11 January 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.
PACS: 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
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