Cumulant-based approximations to reduced density matrices
Cumulant-based approximations to reduced density matrices
复制标题
约简密度矩阵的基于累积量的近似
DOI：
10.1002/qua.997
复制
发表时间：
2002
影响因子：
2.2
通讯作者：
F. Harris
中科院分区：
文献类型：
--
作者：
F. Harris
综述了累积量展开在约化密度矩阵（RDM）近似中的应用。指出经常被引用的Nakatsuji和Rosina定理不足以保证N-可表示性或N-可表示的RDM具有唯一的先行波函数。确定了马齐奥蒂最近提出的“重建正式解决方案”中涉及的近似值。他的计划的行为，和一个老的，其中所有的累积量超过第二个被忽略，说明了详细检查的模型问题。这个例子所提供的有限经验使人怀疑Mazziotti重建方案的可能有效性。© 2002 Wiley Periodicals，Inc.国际量子化学杂志，2002年
The use of cumulant expansions for the approximation of reduced density matrices (RDMs) is reviewed. It is pointed out that the oft-cited theorems of Nakatsuji and Rosina are insufficient to guarantee either N-representability or that an N-representable RDM has a unique antecedent wave function. Approximations involved in Mazziotti's recently proposed “formal solution for reconstruction” are identified. The behavior of his scheme, and of an older one in which all cumulants beyond the second are neglected, are illustrated by detailed examination of a model problem. The limited experience provided by this example casts doubt as to the probable effectiveness of Mazziotti's reconstruction scheme. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2002