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  Localization and Delocalization in Solids from Electron Distribution Functions

Gallo-Bueno, A., Kohout, M., Francisco, E., & Pendás, Á. M. (2022). Localization and Delocalization in Solids from Electron Distribution Functions. Journal of Chemical Theory and Computation, 4245-4254. doi:10.1021/acs.jctc.2c00234.

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Gallo-Bueno, A.1, Author
Kohout, M.2, Author           
Francisco, E.1, Author
Pendás, Á. Martín1, Author
Affiliations:
1External Organizations, ou_persistent22              
2Miroslav Kohout, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863417              

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 Abstract: The extent of electron localization and delocalization in molecular and condensed phases has been the subject of intense scrutiny over the years. In Chemistry, where real, instead of momentum space viewpoints are many times closer to intuition, a plethora of localization descriptors exist, including a family of indices invariant under orbital transformations that rely only on an underlying partition of the physical space into meaningful regions. These localization and delocalization indices measure the fluctuation of the electron population contained in such domains, and have been rigorously related to the insulating or conductive character of extended systems. Knowledge of the full electron population probability distribution function is also available in molecules, where it has provided many meaningful results as well as uncovered exotic interaction regimes in excited states. Electron distribution functions (EDFs), which can be seen as real space analogs of Pauling resonance structures, are now reported in periodic systems. In agreement with what is known in finite systems, ionic compounds display narrow EDFs that get wider as covalency sets in. Contrarily to conventional wisdom, most electrons delocalize over their nearest neighbors, even in quasi electron-gas metals like sodium, and it is only in the decay rate of the probability distribution where conductors and insulators can be distinguished.

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Language(s): eng - English
 Dates: 2022-06-092022-06-09
 Publication Status: Published in print
 Pages: -
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 Table of Contents: -
 Rev. Type: -
 Identifiers: ISI: 000819427400001
DOI: 10.1021/acs.jctc.2c00234
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Title: Journal of Chemical Theory and Computation
  Other : J. Chem. Theory Comput.
Source Genre: Journal
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Publ. Info: Washington, D.C. : American Chemical Society
Pages: - Volume / Issue: - Sequence Number: - Start / End Page: 4245 - 4254 Identifier: ISSN: 1549-9618
CoNE: https://pure.mpg.de/cone/journals/resource/111088195283832