Structure analysis of second order reduced density matrix expanded in geminal basis

机译：二元展开的二阶降密度矩阵的结构分析

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The structure of second-order reduced density matrix (2RDM) of N-electron systems is studied. The wave function corresponding to the 2RDM is assumed to be linear combination of Slater-deteminants (a FCI-type wave function) constructed over a finite dimensional orthonormal one-particle basis set. Our considerations are independent from the size and the quality of the one-particle basis. Using the definition of second-order reduced density matrix, and properties of Slater-determinants a set of inequalities are derived for the 2RDM. Inequalities can be formulated without the wave function, and without higher order density matrices, involving only the density matrix, and can be considered as necessary N-representability conditions.

机译：研究了N电子系统的二阶降密度矩阵（2RDM）的结构。假定与2RDM对应的波函数是在有限维正交单粒子基集上构造的Slater决定子的线性组合（FCI型波函数）。我们的考虑与单粒子基础的大小和质量无关。使用二阶降密度矩阵的定义以及Slater行列式的性质，为2RDM导出了一组不等式。不等式可以不具有波动函数，也可以不具有仅涉及密度矩阵的高阶密度矩阵，并且可以被视为必要的N可表示性条件。

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《Advances in Computational Methods in Sciences and Engineering 2005 vol.4A; Lecture Series on Computer and Computational Sciences; vol.4A》|2005年|150-153|共4页
会议地点 Loutraki(GR)
作者
G. Dezsoe; I. Balint; I. Gyemant;
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作者单位

Department of Theoretical Physics, University of Szeged, H-6720 Szeged, Hungary;

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原文格式 PDF
正文语种 eng
中图分类计算数学的应用;
关键词
second order reduced density matrix; 2RDM; N-representability; geminal basis;

机译：二阶降密度矩阵； 2RDM； N可表示性；宝石基础;

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1. Energy functional of the one-particle reduced density matrix: a geminal approach [J] . Mazziotti DA. Chemical Physics Letters . 2001,第4a6期

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4. Structure analysis of second order reduced density matrix expanded in geminal basis [C] . G. Dezsoe, I. Balint, I. Gyemant Advances in Computational Methods in Sciences and Engineering 2005 vol.4A; Lecture Series on Computer and Computational Sciences; vol.4A . 2005

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Structure analysis of second order reduced density matrix expanded in geminal basis

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