Title of article :
Position and momentum densities. Complementarity at work: refining a quantum model from different data sets
Original Research Article
Author/Authors :
Jean-Michel Gillet، نويسنده , , Pierre J. Becker، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2004
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
Journal title :
Journal of Physics and Chemistry of Solids
Journal title :
Journal of Physics and Chemistry of Solids