N-Representable one-electron reduced density matrices reconstruction at non-zero temperatures
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Published:2021-09-15
Issue:5
Volume:77
Page:683-694
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ISSN:2052-5206
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Container-title:Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials
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language:
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Short-container-title:Acta Crystallogr Sect B
Author:
Launay Yoann,Gillet Jean-Michel
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.
Publisher
International Union of Crystallography (IUCr)
Subject
Materials Chemistry,Metals and Alloys,Atomic and Molecular Physics, and Optics,Electronic, Optical and Magnetic Materials
Cited by
2 articles.
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1. N-representable one-electron reduced density matrix reconstruction with frozen core electrons;Acta Crystallographica Section A Foundations and Advances;2024-03-21
2. Quo vadis, quantum crystallography?;Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials;2021-11-30