Alcoba Diego R, Bochicchio Roberto C, Torre Alicia, Lain Luis
Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, 1428, Buenos Aires, Argentina.
J Phys Chem A. 2006 Jul 27;110(29):9254-60. doi: 10.1021/jp060593l.
In this work, we propose a partitioning of the first-order reduced density matrix corresponding to an N-electron system into first-order reduced density matrices associated with regions defined in the real space (regional matrices). The treatment is based on an isopycnic orbital localization transformation that provides regional matrices that are diagonalized by identical localized orbitals, having many attributes associated with chemical concepts (appropriate localization in space, high transferability, etc.). Although the obtained numerical values are similar to those arising from previous studies, their interpretation is more rigorous and the computational cost is much lower.
在这项工作中，我们提出将与N电子系统相对应的一阶约化密度矩阵划分为与实空间中定义的区域（区域矩阵）相关联的一阶约化密度矩阵。该处理基于等密度轨道定位变换，该变换提供了由相同的定域轨道对角化的区域矩阵，这些区域矩阵具有许多与化学概念相关的属性（在空间中的适当定位、高转移性等）。虽然得到的数值与先前研究中得到的数值相似，但其解释更为严格，并且计算成本要低得多。
