MS21: Modern Quantum Crystallography

  • Sajesh P. Thomas (Aarhus University, Denmark)
  • Piero Macchi (University of Bern, Switzerland)
  • Date:     Tuesday, 20. August 2019
  • Time:    10:00 - 12:00
  • Venue:  HS7

SIG2 has changed its name from "charge, spin and momentum density" to "quantum crystallography" to reflect the recent developments in the community of accurate and physical crystallography. Therefore, it is very timely to give this new and growing community a platform to present applications behind the new term quantum crystallography.

10:00 MS21-01 Possible Quantum Crystallography Solutions for N-Representable One-Electron Reduced Density Matrices Reconstruction
Jean-Michel Gillet (Ecole central Superior Paris, France) | Abstract preview
10:30 MS21-02 Electron Configuration and Electronegativity of the Atoms Under Compression
Martin Rahm (Chalmers University of Technology Gothenburg, Sweden) | Abstract preview
11:00 MS21-03 Interactions between Stereo Chemically Active Lone Pairs in MnSb2O4
Kasper Tolborg (Aahrus University) | Abstract preview
11:20 MS21-04 Quantum Crystallography for Macromolecules: the HAR-ELMO Method
Alessandro Genoni (CNRS & University of Lorraine) | Abstract preview
11:40 MS21-05 Spin-Resolved Atomic Orbital Model Refinement for Combined Charge and Spin Density Analysis: Application to the Perovskite
Claude Lecomte (Universite de Lorraine) | Abstract preview