Quantum crystallography and the use of kernel projector matrices

  title={Quantum crystallography and the use of kernel projector matrices},
  author={L. Massa and L. Huang and J. Karle},
  journal={International Journal of Quantum Chemistry},
Quantum crystallography is a developing technique for extracting quantum mechanically valid properties from X-ray diffraction experiments. Quantum mechanics and crystallography are joined through the fact that the electron distributions around atoms are the source of X-ray diffraction and electron density distributions are observables that lend themselves readily to quantum mechanical description. Direct contact with the X-ray diffraction data is made by equating the structure factor magnitudes… Expand
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Looking at local classical and quantum forces in stable crystals using multipole-model refined electron densities and orbital-free DFT approximations.
  • C. Gatti
  • Medicine, Chemistry
  • Acta crystallographica Section B, Structural science, crystal engineering and materials
  • 2020
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