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arXiv:cond-mat/0409421 · The European Physical Journal B

Ab-initio calculation of the metal-insulator transition in sodium rings and chains and in mixed sodium-lithium systems

W. Alsheimer, Beate Paulus

Published Aug 30, 2004• 8 citations
arXivHTMLPDF
DOI
10.1140/epjb/e2004-00266-x

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The precursor of the metal-insulator transition is studied at ab initio level in linear chains of equally spaced lithium atoms. In particular, full configuration interaction calculations (up to 1 x 10(9) determinants) are performed, in order to take into account the different nature of the wave function at different internuclear distances. Several indicators of the Metal-Insulator transition (minimum of the energy gap, maximum of the localization tensor or of the polarizability) are considered and discussed. It is shown that the different indicators give concordant results, showing a rapid change in the nature of the wave function at an internuclear distance of about 7 bohrs.