Integrated workflows and interfaces for data-driven semi-empirical electronic structure calculations
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arXiv
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| Main Authors: | , , , , , , |
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| Format: | Preprint |
| Published: |
2024
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| _version_ | 1866909258665164800 |
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| author | Stishenko, Pavel McSloy, Adam Onat, Berk Hourahine, Ben Maurer, Reinhard J. Kermode, James R. Logsdail, Andrew |
| author_facet | Stishenko, Pavel McSloy, Adam Onat, Berk Hourahine, Ben Maurer, Reinhard J. Kermode, James R. Logsdail, Andrew |
| contents | Modern software engineering of electronic structure codes has seen a paradigm shift from monolithic workflows towards object-based modularity. Software objectivity allows for greater flexibility in the application of electronic structure calculations, with particular benefits when integrated with approaches for data-driven analysis. Here, we discuss different approaches to create "deep" modular interfaces that connect big-data workflows and electronic structure codes, and explore the diversity of use cases that they can enable. We present two such interface approaches for the semi-empirical electronic structure package, DFTB+. In one case, DFTB+ is applied as a library and provides data to an external workflow; and in another, DFTB+ receives data via external bindings and processes the information subsequently within an internal workflow. We provide a general framework to enable data exchange workflows for embedding new machine-learning-based Hamiltonians within DFTB+, or to enabling deep integration of DFTB+ in multiscale embedding workflows. These modular interfaces demonstrate opportunities in emergent software and workflows to accelerate scientific discovery by harnessing existing software capabilities. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2403_15625 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Integrated workflows and interfaces for data-driven semi-empirical electronic structure calculations Stishenko, Pavel McSloy, Adam Onat, Berk Hourahine, Ben Maurer, Reinhard J. Kermode, James R. Logsdail, Andrew Materials Science Other Condensed Matter Modern software engineering of electronic structure codes has seen a paradigm shift from monolithic workflows towards object-based modularity. Software objectivity allows for greater flexibility in the application of electronic structure calculations, with particular benefits when integrated with approaches for data-driven analysis. Here, we discuss different approaches to create "deep" modular interfaces that connect big-data workflows and electronic structure codes, and explore the diversity of use cases that they can enable. We present two such interface approaches for the semi-empirical electronic structure package, DFTB+. In one case, DFTB+ is applied as a library and provides data to an external workflow; and in another, DFTB+ receives data via external bindings and processes the information subsequently within an internal workflow. We provide a general framework to enable data exchange workflows for embedding new machine-learning-based Hamiltonians within DFTB+, or to enabling deep integration of DFTB+ in multiscale embedding workflows. These modular interfaces demonstrate opportunities in emergent software and workflows to accelerate scientific discovery by harnessing existing software capabilities. |
| title | Integrated workflows and interfaces for data-driven semi-empirical electronic structure calculations |
| topic | Materials Science Other Condensed Matter |
| url | https://arxiv.org/abs/2403.15625 |