 | Acta Crystallographica Section B Acta Crystallographica Section B STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS |
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![[Figure 1]](bm5134fig1mag.jpg)
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Figure 1
Ingredients and concepts from several disciplines are ingeniously combined in a Quantum Crystallography approach to analyse the balance of local forces acting on electrons in stable crystals (see text). Forces are derived as gradients of their associated classical and orbital-free DFT quantum mechanical potentials, evaluated using experimental electron densities and derivatives from high-resolution X-ray diffraction experiments. The central plot [taken from Fig. 5(b) in Tsirelson & Stash (2020  )] shows the kinetic potential iso-contour lines and the kinetic force field arrows in the (110) plane of diamond. The space of the crystal turns out to be partitioned in atomic-like basins. |
![[Figure 1]](bm5134fig1.jpg)
| STRUCTURAL SCIENCE CRYSTAL ENGINEERING MATERIALS |
ISSN: 2052-5206
