Full configuration interaction study of the metal-insulator transition in model systems: Li(N) linear chains (N=2,4,6,8).

Full configuration interaction study of the metal-insulator transition in model systems: Li(N) linear chains (N=2,4,6,8). Research Abstract Details 

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Full configuration interaction study of the metal-insulator transition in model systems: Li(N) linear chains (N=2,4,6,8). Abstract Text:

Valentina Vetere,Antonio Monari,Gian Luigi Bendazzoli,Stefano Evangelisti,Beate Paulus,Valentina Vetere,Antonio Monari,Gian Luigi Bendazzoli,Stefano Evangelisti,Beate Paulus,Valentina Vetere,Antonio Monari,Gian Luigi Bendazzoli,Stefano Evangelisti,Beate Paulus,

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 1x10(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.

Full configuration interaction study of the metal-insulator transition in model systems: Li(N) linear chains (N=2,4,6,8). Publishing Authors By Initials

V Vetere,A Monari,GL Bendazzoli,S Evangelisti,B Paulus,V Vetere,A Monari,GL Bendazzoli,S Evangelisti,B Paulus,V Vetere,A Monari,GL Bendazzoli,S Evangelisti,B Paulus,

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Full configuration interaction study of the metal-insulator transition in model systems: Li(N) linear chains (N=2,4,6,8). Journal Published:

PUBLICATION TYPE: Journal Article

Journal: The Journal of chemical physics

VOLUME: 128

Page Numbers: 024701

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ISSN: 0021-9606

DAY: 14

MONTH: Jan

YEAR: 2008

Full configuration interaction study of the metal-insulator transition in model systems: Li(N) linear chains (N=2,4,6,8). Information

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LANGUAGE: eng

NlmUniqueID: 375360

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Grant and Affiliation Information for Full configuration interaction study of the metal-insulator transition in model systems: Li(N) linear chains (N=2,4,6,8).

AFFILIATION: Laboratoire de Chimie et Physique Quantiques, Université de Toulouse et CNRS, 118 Route de Narbonne, F-31062 Toulouse Cedex, France.

Country: United States

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MEDLINETA: J Chem Phys

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