Geometric constraints on two-electron reduced density matrices

doi:10.1103/PhysRevA.103.052202

	Geometric constraints on two-electron reduced density matrices
	Li, Yimin
	2021-05-04
发表期刊	PHYSICAL REVIEW A
ISSN	2469-9926
EISSN	2469-9934
卷号	103 期号:5
DOI	10.1103/PhysRevA.103.052202
摘要	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.
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收录类别	SCIE ; EI
语种	英语
WOS研究方向	Optics ; Physics
WOS类目	Optics ; Physics, Atomic, Molecular & Chemical
WOS记录号	WOS:000647124900001
出版者	AMER PHYSICAL SOC
原始文献类型	Article
引用统计
文献类型	期刊论文
条目标识符	https://kms.shanghaitech.edu.cn/handle/2MSLDSTB/126662
专题	物质科学与技术学院_特聘教授组_李毅敏组
通讯作者	Li, Yimin
作者单位	ShanghaiTech Univ, Sch Phys Sci & Technol, Shanghai 201210, Peoples R China
第一作者单位	物质科学与技术学院
通讯作者单位	物质科学与技术学院
第一作者的第一单位	物质科学与技术学院
推荐引用方式 GB/T 7714	Li, Yimin. Geometric constraints on two-electron reduced density matrices[J]. PHYSICAL REVIEW A,2021,103(5).
APA	Li, Yimin.(2021).Geometric constraints on two-electron reduced density matrices.PHYSICAL REVIEW A,103(5).
MLA	Li, Yimin."Geometric constraints on two-electron reduced density matrices".PHYSICAL REVIEW A 103.5(2021).