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Position and momentum densities. Complementarity at work: refining a quantum model from different data sets
Authors:Jean-Michel Gillet  Pierre J. Becker
Affiliation:Laboratoire Structures, Propriétés et Modélisation des Solides, UMR CNRS 8580, École Centrale Paris, Grande Voie des Vignes, 92295 Chatenay-Malabry Cedex, France
Abstract:Although Bragg and Compton scattering are well-established techniques, only very few attempts to simultaneously combine information originating from these two experiments have been made so far. This remark also holds for Bragg neutron magnetic combined with X-ray scattering. We propose a quite general procedure to refine a quantum model from different data sets using basic Bayesian probability theory. As an illustration, a qualitative preliminary study to extract chemical information such as charge transfer in ionic-covalent compounds is reported.
Keywords:C. Ab initio calculations   C. X-ray diffraction   D. Electronic structure
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