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Modelling the experimental electron density: only the synergy of various approaches can tackle the new challenges

Type of publication Peer-reviewed
Publikationsform Original article (peer-reviewed)
Author Macchi Piero, Gillet Jean-Michel, Taulelle Francis, Campo Javier, Claiser Nicolas, Lecomte Claude,
Project Physical and chemical properties from the electron density distribution of materials
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Original article (peer-reviewed)

Journal IUCrJ
Volume (Issue) 2(4)
Page(s) 441 - 451
Title of proceedings IUCrJ
DOI 10.1107/S2052252515007538

Open Access

URL http://doi.org/10.1107/S2052252515007538
Type of Open Access Publisher (Gold Open Access)

Abstract

Electron density is a fundamental quantity that enables understanding of the chemical bonding in a molecule or in a solid and the chemical/physical property of a material. Because electrons have a charge and a spin, two kinds of electron densities are available. Moreover, because electron distribution can be described in momentum or in position space, charge and spin density have two definitions and they can be observed through Bragg (for the position space) or Compton (for the momentum space) diffraction experiments, using X-rays (charge density) or polarized neutrons (spin density). In recent years, we have witnessed many advances in this field, stimulated by the increased power of experimental techniques. However, an accurate modelling is still necessary to determine the desired functions from the acquired data. The improved accuracy of measurements and the possibility to combine information from different experimental techniques require even more flexibility of the models. In this short review, we analyse some of the most important topics that have emerged in the recent literature, especially the most thought-provoking at the recent IUCr general meeting in Montreal.
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