当前位置:
X-MOL 学术
›
Phys. Rev. A
›
论文详情
Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)
Geometric constraints on two-electron reduced density matrices
Physical Review A ( IF 2.9 ) Pub Date : 2021-05-04 , DOI: 10.1103/physreva.103.052202 Yimin Li
Physical Review A ( IF 2.9 ) Pub Date : 2021-05-04 , DOI: 10.1103/physreva.103.052202 Yimin Li
For many-electron systems, the second-order reduced density matrix (2-RDM) provides sufficient information for characterizing their properties of interests in physics and chemistry. In this paper, we present a set of nontrivial constraints on 2-RDM based on the basic geometric property of Hilbert space and the commutation relations of operators. Numerical examples are provided to demonstrate the pronounced violation of these constraints by the variational 2-RDMs. It is shown that, for a strongly correlated model system, the constraint violation may be responsible for a considerable portion of the variational error in ground-state energy. Our findings provide new insights into the structural subtlety of many-electron 2-RDMs.
中文翻译:
两电子降密度矩阵的几何约束
对于多电子系统,二阶降密度矩阵(2-RDM)提供了足够的信息来表征其在物理和化学领域的特性。本文基于希尔伯特空间的基本几何性质和算子的交换关系,提出了一系列关于2-RDM的非平凡约束。提供了数值示例,以证明变量2-RDM明显违反了这些约束。结果表明,对于一个高度相关的模型系统,约束违规可能是造成基态能量变化误差很大一部分的原因。我们的发现为多电子2-RDM的结构细化提供了新的见解。
更新日期:2021-05-04
中文翻译:
两电子降密度矩阵的几何约束
对于多电子系统,二阶降密度矩阵(2-RDM)提供了足够的信息来表征其在物理和化学领域的特性。本文基于希尔伯特空间的基本几何性质和算子的交换关系,提出了一系列关于2-RDM的非平凡约束。提供了数值示例,以证明变量2-RDM明显违反了这些约束。结果表明,对于一个高度相关的模型系统,约束违规可能是造成基态能量变化误差很大一部分的原因。我们的发现为多电子2-RDM的结构细化提供了新的见解。