Inferring the one-electron reduced density matrix of molecular crystals from experimental data sets through semidefinite programming

De Bruyne, B.; Gillet, J.-M.

doi:10.1107/S2053273319015870

Acta Crystallographica Section A
Acta Crystallographica
Section A FOUNDATIONS AND ADVANCES

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Figure 2
Directional Compton profile $[J^{\bf u}(q)]$ (in red) and $[{\rm tr}[\widehat{P}\widehat{J}^{\ \bf u}(q)]]$ (in blue) for dry ice in the crystallographic direction $[{\bf u} = (1,1,1)]$ in the conventional cell. The spectrum is in atomic units and the profile is normalized to one electron.

FOUNDATIONS
ADVANCES

ISSN: 2053-2733

Volume 76| Part 1| January 2020| Pages 1-6

https://doi.org/10.1107/S2053273319015870

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