N-representable one-electron reduced density matrix reconstruction with frozen core electrons

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

doi:10.1107/S2053273324001645

Acta Crystallographica Section A
Acta Crystallographica
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Figure 5
Reference (dots) and reconstructed (lines) DCP anisotropy for the [110] direction without (circles) and with (triangles) 1% noise. The dotted line shows the reconstruction without the use of SF artificial data. The red shaded area indicates the standard deviation of reconstruction upon resampling.

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ISSN: 2053-2733

Volume 80| Part 3| May 2024| Pages 249-257

https://doi.org/10.1107/S2053273324001645

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