Decomposition of the First-Order Reduced Density Matrix: An Isopycnic Localization Treatment

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• 作者：Diego R. Alcoba ; Roberto C. Bochicchio ; Alicia Torre ; Luis Lain
• 刊名：Journal of Physical Chemistry A
• 出版年：2006
• 出版时间：July 27, 2006
• 年：2006
• 卷：110
• 期：29
• 页码：9254 - 9260
• 全文大小：62K
• 年卷期：v.110,no.29(July 27, 2006)
• ISSN：1520-5215

文摘

In this work, we propose a partitioning of the first-order reduced density matrix corresponding to an N-electronsystem into first-order reduced density matrices associated with regions defined in the real space (regionalmatrices). The treatment is based on an isopycnic orbital localization transformation that provides regionalmatrices that are diagonalized by identical localized orbitals, having many attributes associated with chemicalconcepts (appropriate localization in space, high transferability, etc.). Although the obtained numerical valuesare similar to those arising from previous studies, their interpretation is more rigorous and the computationalcost is much lower.