Reverse engineering in quantum chemistry: How to reveal the fifth‐order off‐diagonal cusp in the one‐electron reduced density matrix without actually calculating it
Reverse engineering in quantum chemistry: How to reveal the fifth‐order off‐diagonal cusp in the one‐electron reduced density matrix without actually calculating it
复制标题
量子化学中的逆向工程：如何在不实际计算的情况下揭示单电子约化密度矩阵中的五阶非对角尖点
DOI：
10.1002/qua.26651
复制
发表时间：
2021
影响因子：
2.2
通讯作者：
J. Cioslowski
中科院分区：
文献类型：
--
作者：
J. Cioslowski
讨论了揭示单电子约化密度矩阵（1 矩阵）中五阶非对角尖点存在的三种方法。其中最简单的是基于对先前已知的自然轨道特性及其占据的逆向工程。涉及 1-矩阵显式求值的最直接方法被证明会导致几乎难以处理的代数。作为本研究的副产品，获得了关于 的方向的球面平均值的封闭式表达式。
Three approaches to revealing the presence of the fifth‐order off‐diagonal cusp in the one‐electron reduced density matrix (the 1‐matrix) are discussed. The simplest of them is based upon reverse engineering of the previously known properties of natural orbitals and their occupancies. The most straightforward approach that involves explicit evaluation of the 1‐matrix is shown to lead to almost intractable algebra. A closed‐form expression for the spherical average of with respect to the orientation of is obtained as a by‐product of this investigation.