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Self-interaction and transport of solvated electrons in molten salts

Paolo Pegolo1*, Stefano Baroni1,2*, Federico Grasselli3*

1 SISSA—Scuola Internazionale Superiore di Studi Avanzati, 34136 Trieste, Italy

2 CNR—Istituto Officina dei Materiali, SISSA, 34136 Trieste, Italy

3 COSMO—Laboratory of Computational Science and Modelling, IMX, École Polytechnique Fédérale de Lausanne, 1015 Lausanne, Switzerland

* Corresponding authors emails: ppegolo@sissa.it, baroni@sissa.it, federico.grasselli@epfl.ch
DOI10.24435/materialscloud:8f-d7 [version v1]

Publication date: Aug 15, 2023

How to cite this record

Paolo Pegolo, Stefano Baroni, Federico Grasselli, Self-interaction and transport of solvated electrons in molten salts, Materials Cloud Archive 2023.126 (2023), doi: 10.24435/materialscloud:8f-d7.


The dynamics of (few) electrons dissolved in an ionic fluid—as when a small amount of metal is added to a solution while upholding its electronic insulation—manifests interesting properties that can be ascribed to nontrivial topological features of particle transport (e.g., Thouless' pumps). In the adiabatic regime, the charge distribution and the dynamics of these dissolved electrons are uniquely determined by the nuclear configuration. Yet, their localization into effective potential wells and their diffusivity are dictated by how the self-interaction is modeled. In this article, we investigate the role of self-interaction in the description of localization and transport properties of dissolved electrons in non-stoichiometric molten salts. Although the account for the exact (Fock) exchange strongly localizes the dissolved electrons, decreasing their tunneling probability and diffusivity, we show that the dynamics of the ions and of the dissolved electrons are largely uncorrelated, irrespective of the degree to which the electron self-interaction is treated, and in accordance with topological arguments. This record contains input and analysis scripts to reproduce the findings of this article.

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File name Size Description
1.4 KiB Detailed description of the repository.
22.5 KiB Jupyter notebook to reproduce the figures
1.2 KiB Matplotlib style used in the notebook
72.3 MiB Folder with the MD trajectories
33.9 MiB Folder with the charge fluxes
68.3 KiB Folder with the radial pair distribution functions
14.9 KiB Folder with CP2K inputs


Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Preprint (Preprint where the data is discussed)


transport ionic transport molten salts topological materials MaX Marie Curie Fellowship

Version history:

2023.126 (version v1) [This version] Aug 15, 2023 DOI10.24435/materialscloud:8f-d7