Electronic states and localization in nanoscopic chains and rings from first principles: EDABI method

Details Electronic states and localization in nanoscopic chains and rings from first principles: EDABI method Electronic states and localization in nanoscopic chains and rings from first principles: EDABI method

2004-03-03

arxiv.org/abs/cond-mat/0403106v1

Physics

Condensed Matter

Mesoscale and Nanoscale Physics

22 pages, 12 figures. Submitted to Proceedings of the NATO Advanced Research Workshop: Molecular Nanowires and other Quantum O

Scientific paper

We summarize briefly the main results obtained within the proposed EDABI method combining Exact Diagonalization of (parametrized) many-particle Hamiltonian with Ab Initio self-adjustment of the single-particle wave function in the correlated state of interacting electrons. The properties of nanoscopic chains and rings are discussed as a function of their interatomic distance R and compared with those obtained by Bethe ansatz for infinite Hubbard chain. The concepts of renormalized orbitals, distribution function in momentum space, and of Hubbard splitting as applied to nanoscopic systems are emphasized.

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