The combined exact diagonalization - ab initio approach and its application to correlated electronic states and Mott-Hubbard localization in nanoscopic systems

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dc.creatorSpalek, J.
dc.creatorGorlich, E. M.
dc.creatorRycerz, A.
dc.creatorZahorbenski, R.
dc.date2006-10-29
dc.date.accessioned2026-07-07T08:05:38Z
dc.date.available2026-07-07T08:05:38Z
dc.descriptionWe overview the EDABI method developed recently and combining the exact diagonalization and ab initio aspects of electron states in correlated systems and apply it to nanoscopic systems. In particular, we discuss the localization-delocalization transition for the electrons that corresponds to the Mott-Hubbard transition in bulk systems. We show, that, the statistical distribution function for electrons in a nanochain evolves from the Fermi-Dirac-like to the Luttinger-liquid-like with the increasing interatomic distance. The concept of Hubbard subbands is introduced to nanoclusters, and corresponds to the HOMO-LUMO splitting in the molecular and organic solid states. Also, the nanochains exhibit magnetic splitting (Slater-like), even without the symmetry breaking, since the spin-spin correlations extend over the whole system. Thus, the correlated nanoscopic systems exhibit unique and universal features, which differ from those of molecular and infinite systems. These features define unique properties reflecting "the Mott physics" on the nanoscale. We also employ the EDABI method to the transport properties in nanoscopic systems. For example, we show that the particle-hole symmetry is broken when the tunneling conduction through H2 molecule is calculated.
dc.description54 pages, 28 figures, submitted to J. Phys. Cond. Matter
dc.identifierhttps://arxiv.org/abs/cond-mat/0610815
dc.identifierhttp://arxiv.org/abs/cond-mat/0610815
dc.identifierJ. Phys.: Condens. Matter 19, 255212 (2007)
dc.identifierdoi:10.1088/0953-8984/19/25/255212
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/130342
dc.subjectStrongly Correlated Electrons
dc.titleThe combined exact diagonalization - ab initio approach and its application to correlated electronic states and Mott-Hubbard localization in nanoscopic systems
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