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This study solves the quantum representability problem for systems lacking particle-number conservation. It introduces a hierarchy of conditions based on the polar cone, simplifying quantum calculations using two-particle reduced density matrices (2-RDMs).

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Area of Science:

  • Quantum mechanics
  • Computational chemistry
  • Quantum information theory

Background:

  • Representability of two-particle reduced density matrices (2-RDMs) is crucial for quantum calculations, determining if a 2-RDM corresponds to a physical quantum state.
  • Current methods often rely on the wave function or higher-order density matrices, posing computational challenges.

Purpose of the Study:

  • To solve the representability problem for quantum systems without particle-number conservation.
  • To develop a systematic hierarchy of representability conditions independent of higher RDMs or the wave function.
  • To establish a unified framework for both particle-number-conserving and nonconserving systems.

Main Methods:

  • Characterizing physically allowed 2-RDMs using the polar cone, an 'orthogonal' geometric set.
  • Deriving explicit linear equations for two-body operators within the polar cone.
  • Augmenting conditions with particle-number variance.

Main Results:

  • A systematic hierarchy of representability conditions for 2-RDMs in systems without particle-number conservation.
  • These conditions are derived from the polar cone and do not require higher RDMs or the wave function.
  • A unified framework is presented for both particle-number-conserving and nonconserving systems.

Conclusions:

  • The developed conditions provide a practical approach to assessing 2-RDM representability.
  • This work simplifies quantum many-body calculations by focusing on 2-RDMs.
  • The unified framework enhances the applicability of 2-RDM methods across different quantum systems.