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Acta Crystallographica Section B Structural Science Crystal Engineering and Materials
Article . 2021 . Peer-reviewed
License: IUCr Copyright and Licensing Policy
Data sources: Crossref
image/svg+xml Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Closed Access logo, derived from PLoS Open Access logo. This version with transparent background. http://commons.wikimedia.org/wiki/File:Closed_Access_logo_transparent.svg Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao
Acta Crystallographica Section A Foundations and Advances
Article . 2021 . Peer-reviewed
License: IUCr Copyright and Licensing Policy
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N-Representable one-electron reduced density matrices reconstruction at non-zero temperatures

Authors: Yoann Launay; Jean-Michel Gillet;

N-Representable one-electron reduced density matrices reconstruction at non-zero temperatures

Abstract

This article retraces different methods that have been explored to account for the atomic thermal motion in the reconstruction of one-electron reduced density matrices from experimental X-ray structure factors (XSF) and directional Compton profiles (DCP). Attention has been paid to propose the simplest possible model, which obeys the necessary N-representability conditions, while accurately reproducing all available experimental data. The deconvolution of thermal effects makes it possible to obtain an experimental static density matrix, which can directly be compared with theoretical 1-RDM (reduced density matrix). It is found that above a 1% statistical noise level, the role played by Compton scattering data becomes negligible and no accurate 1-RDM is reachable. Since no thermal 1-RDM is available as a reference, the quality of an experimentally derived temperature-dependent matrix is difficult to assess. However, the accuracy of the obtained static 1-RDM, through the performance of the refined observables, is strong evidence that the Semi-Definite Programming method is robust and well adapted to the reconstruction of an experimental dynamical 1-RDM.

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citations
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
1
Average
Average
Average
bronze