Integrated workflows and interfaces for data-driven semi-empirical electronic structure calculations

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Stishenko, Pavel and McSloy, Adam and Onat, Berk and Hourahine, Ben and Maurer, Renhardt J. and Kermode, James R. and Logsdail, Andrew (2024) Integrated workflows and interfaces for data-driven semi-empirical electronic structure calculations. Other. arXiv.org, Ithaca, NY. (https://doi.org/10.48550/arXiv.2403.15625)

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Abstract

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.

ORCID iDs

Stishenko, Pavel, McSloy, Adam, Onat, Berk, Hourahine, Ben ORCID logoORCID: https://orcid.org/0000-0002-7667-7101, Maurer, Renhardt J., Kermode, James R. and Logsdail, Andrew;
  • Item type:Monograph(Other)
    ID code:88716
    Dates:
    Date
    Event
    22 March 2024
    Published
    Subjects:Science > Physics
    Department:Faculty of Science > Physics
    Depositing user: Pure Administrator
    Date deposited:16 Apr 2024 10:12
    Last modified:11 Nov 2024 16:08
    URI:https://strathprints.strath.ac.uk/id/eprint/88716
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