Timothy J. Callow
Center for Advanced Systems Understanding (CASUS), D-02826 Görlitz, Germany
Helmholtz-Zentrum Dresden-Rossendorf, D-01328 Dresden, Germany

Daniel Kotik
Center for Advanced Systems Understanding (CASUS), D-02826 Görlitz, Germany
Helmholtz-Zentrum Dresden-Rossendorf, D-01328 Dresden, Germany

Eli Kraisler
Fritz Haber Center for Molecular Dynamics and Institute of Chemistry, The Hebrew University of Jerusalem, 9091401 Jerusalem, Israel

Attila Cangi
Center for Advanced Systems Understanding (CASUS), D-02826 Görlitz, Germany
Helmholtz-Zentrum Dresden-Rossendorf, D-01328 Dresden, Germany

Abstract

Average-atom models are an important tool in studying matter under extreme conditions, such as those conditions experienced in planetary cores, brown and white dwarfs, and during inertial confinement fusion. In the right context, average-atom models can yield results with similar accuracy to simulations which require orders of magnitude more computing time, and thus can greatly reduce financial and environmental costs. Unfortunately, due to the wide range of possible models and approximations, and the lack of open-source codes, average-atom models can at times appear inaccessible. In this paper, we present our open-source average-atom code, atoMEC. We explain the aims and structure of atoMEC to illuminate the different stages and options in an average-atom calculation, and to facilitate community contributions. We also discuss the use of various open-source Python packages in atoMEC, which have expedited its development.

Keywords

computational physics, plasma physics, atomic physics, materials science

DOI

10.25080/majora-212e5952-006

Bibtex entry

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Copyright © 2022 Timothy J. Callow et al. This is an open-access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.