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Organized by the Institute of Experimental Physics,
University of Bialystok

under the auspices
of the Committee of Crystallography, Polish Academy of Sciences

This School is financially supported in part by
the International Union of Crystallography and the European Crystallographic Association

 
 

A pseudo-atomic decomposition of density matrices in solids, via a cluster approach. Application to combined real and momentum space scattering experiments (P.J. Becker, France)

Topics

  • Charge, spin and momentum densities are connected through the 1-particle reduced density matrix (1RDM).
  • A cluster decomposition of the 1RDM : a peudo-atomic expansion.
  • Validity of the cluster partitioning : ionic and covalent solids.
  • Combined Bragg / Compton refinement. A new approach. Possible generalisations.
  • Correlation effects in ionic solids, from combined Bragg / Compton scattering. A success for the cluster partitioning method.
  • Ice Ih. Hydrogen bonding usingt standard and cluster approaches.
  • Potential applications of the cluster partitioning decomposition : disordered solids, phase transitions, surface effects.... A nanoparticle approach to complex systems, including pharmaceuticals.
  • Illustration by students.