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
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Figure 4
Spin-traced 1-RDM $[\widehat{\Gamma}({\bf r},{\bf r}^{\prime})]$ contour maps for two different segments [as the 1-RDM is a six-variable function, no convenient graphical representation exists apart from restricting the variation of the two position vectors of $[\Gamma({\bf r}, {\bf r}')]$ along a path]. For each segment, the position vectors $[{\bf r}]$ (horizontal axis) and $[{\bf r}^{\prime}]$ (vertical axis) are restricted to vary along the segment. Upper panel: along the O—C—O bonding. Lower panel: along a segment parallel and 1 a.u. away from the O—C—O bonding. Left column: inferred from position and momentum space expectation values. Right column: periodic ab initio computation. 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.

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ISSN: 2053-2733

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

https://doi.org/10.1107/S2053273319015870

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