Computing Transport Properties in Solid-State Materials from the Shapes of Potential Energy Landscapes

Authors

  • Hannes Gustafsson Department of Chemistry Ångström, Uppsala university, Uppsala, Sweden
  • Fabian Schwarz Department of Chemistry Ångström, Uppsala university, Uppsala, Sweden
  • Senja Barthel Department of Mathematics, Vrije Universiteit, Amsterdam, Netherlands
  • Amber Mace Department of Chemistry Ångström, Uppsala university, Uppsala, Sweden

DOI:

https://doi.org/10.62721/diffusion-fundamentals.39.1271

Keywords:

Diffusion

References

F. Schwarz, S. Barthel, A. Mace, Understanding Mobile Particles in Solid-State Materials: From the Perspective of Potential Energy Surfaces, Chem. Mater. 36 (2024), 11359-11376. https://doi.org/10.1021/acs.chemmater.4c01822

A. Mace, S. Barthel, B. Smit, Automated Multiscale Approach To Predict Self-Diffusion from a Potential Energy Field, J. Chem. Theory Comput. 15 (2019), 2127-2141. https://doi.org/10.1021/acs.jctc.8b01255

H. Gustafsson, M. Kozdra, B. Smit, S. Barthel, A. Mace, Predicting Ion Diffusion from the Shape of Potential Energy Landscapes. J. Chem. Theory Comput. 20 (2024), 18-29. https://doi.org/10.1021/acs.jctc.3c01005

H. Gustafsson, F. Schwarz, T. Smolders, S. Barthel, A. Mace, J. Chem. Theory Comput. 21 (2025) 8669-8682. https://doi.org/10.1021/acs.jctc.5c00891

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Published

2025-11-03

How to Cite

[1]
H. Gustafsson, F. Schwarz, S. Barthel, and A. Mace, “Computing Transport Properties in Solid-State Materials from the Shapes of Potential Energy Landscapes”, diffus. fundam., vol. 39, Nov. 2025, doi: 10.62721/diffusion-fundamentals.39.1271.

Issue

Vol. 39 (2025): Special Issue Diffusion Fundamentals XI

Section

Extended Abstracts

License

Copyright (c) 2025 Hannes Gustafsson, Fabian Schwarz, Senja Barthel, Amber Mace

Creative Commons License

This work is licensed under a Creative Commons Attribution 4.0 International License.