eminus — Pythonic electronic structure theory
Wanja Timm Schulze, Sebastian Schwalbe, Kai Trepte, Stefanie Gräfe
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In current electronic structure research endeavors such as warm dense matter or machine learning applications, efficient development necessitates non-monolithic software, providing an extendable and flexible interface. The open-source idea offers the advantage of having a source code base that can be reviewed and modified by the community. However, practical implementations can often diverge significantly from their ...
theoretical counterpart. Leveraging the efforts of recent theoretical formulations and the features of Python, we try to mitigate these problems. We present eminus , an education- and development-friendly electronic structure package designed for convenient and customizable workflows, yet built with intelligible and modular implementations. • Pythonic implementation of density functional theory. • Customizable workflows and developer-friendly code. • Minimal dependencies and large platform support. • Comparable and reproducible calculations. • Example notebooks showcasing educational usage.
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In current electronic structure research endeavors such as warm dense matter or machine learning applications, efficient development necessitates non-monolithic software, providing an extendable and flexible interface.
Implementation Evidence Summary
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Evidence disclosure
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Utility signals: depth 65/100, grounding 58/100, status medium.
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Research context
0
Citations
79
References
Tasks
Computer science, Physical Sciences
Methods
None detected
Domains
Chemistry, Organic Chemistry
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