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Communication Dans Un Congrès Année : 2010

Charge, spin and momentum densities simultaneous refinement. From the method to the code

Jean-Michel Gillet
Pietro Cortona
Pierre Becker
  • Fonction : Auteur
  • PersonId : 757364
  • IdRef : 223447242
Olga Iasco
  • Fonction : Auteur
  • PersonId : 768784
  • IdRef : 170096505

Résumé

We present the latest progress of the Convergence of spin, charge and momentum Electron Density Analysis project. In the last decade, few methods have been proposed to build a quantum model with the goal to refine some of its important features using a set of different experiments. Among these experiments, high resolution x-rays and polarized neutrons diffraction, convergent beam electron diffraction, magnetic and non magnetic X-rays Compton scattering are the most popular. The joint refinement of charge and spin electron densities in position and momentum spaces from a set of different experiments, as those previously mentioned, requires the use of a common quantity known as the “one particle reduced density matrix” (1-RDM). Its role will be briefly presented. We will then explain the model(s), the method and the strategies that were adopted in constructing a general joint refinement computer code. Results from preliminary tests will be described as well as possible future joint studies.

Dates et versions

hal-02650324 , version 1 (29-05-2020)

Identifiants

Citer

Jean-Michel Gillet, Yurii Ciumacov, Pietro Cortona, Pierre Becker, Mohamed Souhassou, et al.. Charge, spin and momentum densities simultaneous refinement. From the method to the code. 26th European Crystallography Meeting, Aug 2010, Darnstadt, Germany. pp.s54-s54, ⟨10.1107/S010876731009882X⟩. ⟨hal-02650324⟩
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