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Development of a joint refinement model for the spin‐resolved one‐electron reduced density matrix using different data sets
Author(s) -
Gueddida Saber,
Yan Zeyin,
Gillet Jean-Michel
Publication year - 2018
Publication title -
acta crystallographica section a
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.742
H-Index - 83
ISSN - 2053-2733
DOI - 10.1107/s2053273318000384
Subject(s) - atomic orbital , basis (linear algebra) , matrix (chemical analysis) , diagonal , spin (aerodynamics) , joint (building) , electron , spin density , electron density , population , physics , variation (astronomy) , statistical physics , materials science , condensed matter physics , mathematics , quantum mechanics , geometry , thermodynamics , structural engineering , demography , sociology , astrophysics , engineering , composite material
The paper describes a joint refinement model of the spin‐resolved one‐electron reduced density matrix using simultaneously magnetic structure factors and magnetic directional Compton profiles. The model is guided by two strategies: (i) variation of basis functions and (ii) variation of the spin population matrix. The implementation for a finite system is based on an expansion of the natural orbitals on basis sets. To show the potential benefits brought by the joint refinement model, the paper also presents the refinement results using magnetic structure factors only. The joint refinement model provides very satisfactory results reproducing the pseudo‐data. In particular, magnetic Compton profiles have a strong effect not only on the off‐diagonal elements of the spin‐resolved one‐electron reduced density matrix but also on its diagonal elements.