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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Decomposition of the first-order reduced density matrix: An isopycnic localization treatment
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Decomposition of the first-order reduced density matrix: An isopycnic localization treatment

机译：一阶降密度矩阵的分解：等密度局部化处理

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摘要

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.
机译：在这项工作中，我们建议将对应于N电子系统的一阶降密度矩阵划分为与在实际空间中定义的区域（区域矩阵）相关的一阶降密度矩阵。该处理基于等密度轨道定位转换，该转换提供了由相同的局部轨道对角线化的区域矩阵，具有与化学概念相关的许多属性（适当的空间局限性，高可转移性等）。尽管获得的数值与先前研究得出的数值相似，但它们的解释更加严格，计算成本也低得多。

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