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arXiv · 2410.19438

eminus -- Pythonic electronic structure theory

Wanja Timm Schulze·Sebastian Schwalbe·Kai Trepte·Stefanie Gräfe
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Abstract

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.

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Wanja Timm Schulze, Sebastian Schwalbe, Kai Trepte, Stefanie Gräfe. 2024-10-25. eminus -- Pythonic electronic structure theory. https://doi.org/10.1016/j.softx.2025.102035

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