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Europhysics Letters (EPL)

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

Arnaud Boullanger, Vincent Robert

Published Feb 10, 2005• 0 citations
Publisher

Abstract

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.
DOI
10.1209/epl/i2004-10428-6

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A modified coupled cluster method is applied to the research of the ground-state energy of periodic systems described by model Hamiltonians. The reference function is always a strongly localized function. The method is applied first to Heisenberg Hamiltonians and spin-frustrated one-dimensional (1-D) chain and square lattices, starting from Neel functions or from products of bond singlets. The same method is then applied to Hubbard Hamiltonian for 1-D chain and two-dimensional (2-D) square lattices starting from Neel function or products of bond molecular orbitals (MOs). In both cases the wave operators involve a very limited number of local operators. Despite its simplicity, the method is able to treat quite satisfactorily highly degenerate situations, approaching correctly the highly delocalized regime from the Neel function or the highly correlated regime from a product of bond MOs. However, the method is not precise enough to treat the subtle phenomenon of bond alternation of polyacetylene. The coupled cluster method from strongly localized reference functions represents an elegant and quite efficient exploratory tool, but its accuracy is limited by the poor treatment of collective effects. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 67: 115–132, 1998