Geometric constraints on two-electron reduced density matrices

Yimin Li
Phys. Rev. A 103, 052202 – Published 4 May 2021

Abstract

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.

  • Figure
  • Figure
  • Figure
  • Received 23 November 2020
  • Revised 18 April 2021
  • Accepted 19 April 2021

DOI:https://doi.org/10.1103/PhysRevA.103.052202

©2021 American Physical Society

Physics Subject Headings (PhySH)

Quantum Information, Science & TechnologyGeneral PhysicsStatistical Physics & ThermodynamicsAtomic, Molecular & Optical

Authors & Affiliations

Yimin Li*

  • School of Physical Science and Technology, ShanghaiTech University, Shanghai 201210, China

  • *liym1@shanghaitech.edu.cn

Article Text (Subscription Required)

Click to Expand

References (Subscription Required)

Click to Expand
Issue

Vol. 103, Iss. 5 — May 2021

Reuse & Permissions
Access Options
Author publication services for translation and copyediting assistance advertisement

Authorization Required


×
×

Images

×

Sign up to receive regular email alerts from Physical Review A

Log In

Cancel
×

Search


Article Lookup

Paste a citation or DOI

Enter a citation
×