Intrusion of quantum crystallography into classical lands

Yu, S.; Gillet, J.-M.

doi:10.1107/S2052520625000782

Acta Crystallographica Section B
Acta Crystallographica
Section B STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS

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Figure 2
(a) Theoretical 1-RDM computed along the path given in Fig. 1

. The upper portion of the matrix gives the isolated-molecule case. The lower portion corresponds to the periodic ab initio calculation used for generating the artificial data. (b) The upper portion gives the 1-RDM model refined using only 0 K XRSFs. The lower portion shows the same model but refined using a combination of noisy DCPs and XRSFs (at 52 K). Contours (positive solid blue) are every ±0.01 × 2ⁿ e Å⁻³, with $[n\in{\bb N}]$ .