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This study introduces a joint refinement model for the spin-resolved one-electron reduced density matrix, enhancing accuracy by using both magnetic structure factors and Compton profiles. The model significantly improves the reproduction of magnetic data.

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Area of Science:

  • Quantum Chemistry
  • Materials Science
  • Solid State Physics

Background:

  • Accurate determination of the spin-resolved one-electron reduced density matrix is crucial for understanding magnetic properties.
  • Existing methods often rely on limited experimental data, potentially leading to inaccuracies.

Purpose of the Study:

  • To develop and validate a joint refinement model for the spin-resolved one-electron reduced density matrix.
  • To assess the impact of simultaneously using magnetic structure factors and magnetic directional Compton profiles.

Main Methods:

  • A joint refinement model was developed, incorporating variations in basis functions and the spin population matrix.
  • The model's implementation for finite systems utilizes an expansion of natural orbitals on basis sets.
  • Comparison with a model using only magnetic structure factors was performed.

Main Results:

  • The joint refinement model yielded highly satisfactory results, accurately reproducing pseudo-data.
  • Magnetic Compton profiles were found to significantly influence both diagonal and off-diagonal elements of the spin-resolved one-electron reduced density matrix.
  • The joint model demonstrated superior performance compared to using magnetic structure factors alone.

Conclusions:

  • The joint refinement model offers a more robust and accurate method for determining the spin-resolved one-electron reduced density matrix.
  • Simultaneous use of magnetic structure factors and magnetic Compton profiles is essential for a comprehensive description of magnetic electronic structure.