On the calculation of complete dissociation curves of closed-shell pseudo-onedimensional systems via the complete active space method of increments.
On the calculation of complete dissociation curves of closed-shell pseudo-onedimensional systems via the complete active space method of increments.
复制标题
DOI：
10.1063/1.4930861
复制
发表时间：
2015-04
期刊：
影响因子：
--
通讯作者：
E. Fertitta;B. Paulus;G. Barcza;Ö. Legeza
中科院分区：
文献类型：
--
作者：
E. Fertitta;B. Paulus;G. Barcza;Ö. Legeza
本文采用增量法（MoI）和完全活性空间方法计算了铍原子团簇Be（n）的离解曲线。通过不同的量子化学方法，包括从头算密度矩阵重整化群得到的基准被用来验证的有效性的MoI截断，这表明整个解离曲线的可靠行为。此外，我们研究了在不同的原子间距离的相关能的大小依赖性，以便外推的周期链的值，并通过量子化学的考虑，讨论从金属类到绝缘体类行为的波函数的过渡。
The method of increments (MoI) has been employed using the complete active space formalism in order to calculate the dissociation curve of beryllium ring-shaped clusters Be(n) of different sizes. Benchmarks obtained through different quantum chemical methods including the ab initio density matrix renormalization group were used to verify the validity of the MoI truncation which showed a reliable behavior for the whole dissociation curve. Moreover we investigated the size dependence of the correlation energy at different interatomic distances in order to extrapolate the values for the periodic chain and to discuss the transition from a metal-like to an insulator-like behavior of the wave function through quantum chemical considerations.