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Physica B Condensed Matter

Electron localization from the combined exact diagonalization—ab initio approach in one dimension

Adam Rycerz, Józef Spałek, Robert Podsiadły

Published Jun 1, 2002• 0 citations
Publisher
DOI
10.1016/s0921-4526(02)00801-3

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Exact ground-state properties are presented by combining the diagonalization in the Fock space (and taking all hopping integrals and all two-site interactions) with the ab initio optimization of the Wannier functions. Electrons are essentially localized for the interatomic distance $R\ensuremath{\sim}2.0 \AA{}$ for s-like states, when the quasiparticle mass is divergent. The momentum distribution dispersion is proposed to define the localization order parameter. Dimerization and zero-point energies are also discussed. The method provides convergent results for N> 8N>~8N> 8 atoms.