Full configuration interaction study of the metal-insulator transition in model systems: LiN linear chains (N=2,4,6,8).
Full configuration interaction study of the metal-insulator transition in model systems: LiN linear chains (N=2,4,6,8).
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模型系统中金属-绝缘体转变的完整构型相互作用研究：LiN线性链（N=2,4,6,8）。
DOI：
10.1063/1.2822286
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发表时间：
2008
期刊：
影响因子：
--
通讯作者：
B. Paulus
中科院分区：
文献类型：
--
作者：
V. Vetere;A. Monari;G. L. Bendazzoli;S. Evangelisti;B. Paulus
在从头算水平上研究了等间距锂原子线性链中金属-绝缘体过渡的前驱体。特别是，为了考虑不同核间距离波函数的不同性质，进行了全组态相互作用计算（多达1 x 10(9)个行列式）。考虑并讨论了金属-绝缘体跃迁的几个指标（最小能隙、最大局域张量或极化率）。结果表明，不同的指标给出了一致的结果，表明波函数的性质在大约7小时的核间距离上发生了迅速的变化。
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.