eminus — Pythonic electronic structure theory
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 b...
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| Format: | Article |
| Language: | English |
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Elsevier
2025-02-01
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| Series: | SoftwareX |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2352711025000020 |
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| _version_ | 1850195280801038336 |
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| author | Wanja Timm Schulze Sebastian Schwalbe Kai Trepte Stefanie Gräfe |
| author_facet | Wanja Timm Schulze Sebastian Schwalbe Kai Trepte Stefanie Gräfe |
| author_sort | Wanja Timm Schulze |
| collection | DOAJ |
| description | 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. |
| format | Article |
| id | doaj-art-62d116d6bd6844caa2f80ab6a58ed69a |
| institution | OA Journals |
| issn | 2352-7110 |
| language | English |
| publishDate | 2025-02-01 |
| publisher | Elsevier |
| record_format | Article |
| series | SoftwareX |
| spelling | doaj-art-62d116d6bd6844caa2f80ab6a58ed69a2025-08-20T02:13:48ZengElsevierSoftwareX2352-71102025-02-012910203510.1016/j.softx.2025.102035eminus — Pythonic electronic structure theoryWanja Timm Schulze0Sebastian Schwalbe1Kai Trepte2Stefanie Gräfe3Institute for Physical Chemistry, Friedrich Schiller University, 07743 Jena, Germany; Corresponding author.Center for Advanced Systems Understanding, 02826 Görlitz, Germany; Helmholtz-Zentrum Dresden-Rossendorf, 01328 Dresden, GermanyTaiwan Semiconductor Manufacturing Company North America, San Jose, USAInstitute for Physical Chemistry, Friedrich Schiller University, 07743 Jena, GermanyIn 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.http://www.sciencedirect.com/science/article/pii/S2352711025000020Density functional theoryElectronic structureEducationPython programming language |
| spellingShingle | Wanja Timm Schulze Sebastian Schwalbe Kai Trepte Stefanie Gräfe eminus — Pythonic electronic structure theory SoftwareX Density functional theory Electronic structure Education Python programming language |
| title | eminus — Pythonic electronic structure theory |
| title_full | eminus — Pythonic electronic structure theory |
| title_fullStr | eminus — Pythonic electronic structure theory |
| title_full_unstemmed | eminus — Pythonic electronic structure theory |
| title_short | eminus — Pythonic electronic structure theory |
| title_sort | eminus pythonic electronic structure theory |
| topic | Density functional theory Electronic structure Education Python programming language |
| url | http://www.sciencedirect.com/science/article/pii/S2352711025000020 |
| work_keys_str_mv | AT wanjatimmschulze eminuspythonicelectronicstructuretheory AT sebastianschwalbe eminuspythonicelectronicstructuretheory AT kaitrepte eminuspythonicelectronicstructuretheory AT stefaniegrafe eminuspythonicelectronicstructuretheory |