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 3
Density map reconstructed from truncated Fourier series with coefficients $[{\rm tr}\,[\widehat{P}\widehat{F}({\bf q})]]$ (left) and $[F({\bf q})]$ (right) in a plane including the O—C—O bonding. Contours at intervals of ±0.01 × 2ⁿ a.u.⁻³ (n = 0–20): positive and negative contours are blue solid lines and red dashed lines, respectively. (Although density is a non-negative valued function, negative regions appear, as the Fourier series representing density is truncated. This is not an issue as the goal is to compare the structure factors.)

FOUNDATIONS
ADVANCES

ISSN: 2053-2733

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

https://doi.org/10.1107/S2053273319015870

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