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 1×109 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. ©2008 American Institute of Physics History: Received 12 October 2007; accepted 14 November 2007; published 8 January 2008 Permalink: http://link.aip.org/link/?JCPSA6/128/024701/1 ,
V. Vetere, A. Monari, G.L. Bendazzoli, S. Evangelisti, B. Paulus (2008). Full configuration interaction study of the metal-insulator transition in model systems: LiN linear chains (N=2,4,6,8). THE JOURNAL OF CHEMICAL PHYSICS, 128, 024701-1-024701-8 [10.1063/1.2822286].
Full configuration interaction study of the metal-insulator transition in model systems: LiN linear chains (N=2,4,6,8)
MONARI, ANTONIO;BENDAZZOLI, GIAN LUIGI;
2008
Abstract
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 1×109 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. ©2008 American Institute of Physics History: Received 12 October 2007; accepted 14 November 2007; published 8 January 2008 Permalink: http://link.aip.org/link/?JCPSA6/128/024701/1 ,I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
