1. Development of a joint refinement model for the spin-resolved one-electron reduced density matrix using different data sets
- Author
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Jean Michel Gillet, Saber Gueddida, Zeyin Yan, Laboratoire Structures, Propriétés et Modélisation des solides ( SPMS ), CentraleSupélec-Centre National de la Recherche Scientifique ( CNRS ), Laboratoire Structures, Propriétés et Modélisation des solides (SPMS), and Institut de Chimie du CNRS (INC)-CentraleSupélec-Centre National de la Recherche Scientifique (CNRS)
- Subjects
Diagonal ,Population ,[ PHYS.COND.CM-MS ] Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci] ,Basis function ,010403 inorganic & nuclear chemistry ,01 natural sciences ,Biochemistry ,Inorganic Chemistry ,Matrix (mathematics) ,Atomic orbital ,Structural Biology ,0103 physical sciences ,General Materials Science ,Statistical physics ,Physical and Theoretical Chemistry ,[PHYS.COND]Physics [physics]/Condensed Matter [cond-mat] ,010306 general physics ,education ,Spin-½ ,Physics ,[PHYS]Physics [physics] ,education.field_of_study ,[ PHYS ] Physics [physics] ,Basis (linear algebra) ,Magnetic structure ,Condensed Matter Physics ,0104 chemical sciences ,[PHYS.COND.CM-MS]Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci] ,[ PHYS.COND ] Physics [physics]/Condensed Matter [cond-mat] - Abstract
International audience; 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.
- Published
- 2018
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