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. and Logsdail, Andrew ORCID: https://orcid.org/0000-0002-2277-415X 2024. Integrated workflows and interfaces for data-driven semi-empirical electronic structure calculations. The Journal of Chemical Physics 161 (1) , 012502. 10.1063/5.0209742

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Abstract

Modern software engineering of electronic structure codes has seen a paradigm shift from monolithic workflows toward 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; 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 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.

Item Type:	Article
Date Type:	Publication
Status:	Published
Schools:	Chemistry Cardiff Catalysis Institute (CCI)
Publisher:	American Institute of Physics
ISSN:	0021-9606
Funders:	UKRI and Leverhulme Trust
Date of First Compliant Deposit:	8 July 2024
Date of Acceptance:	7 June 2024
Last Modified:	09 Jul 2024 09:30
URI:	https://orca.cardiff.ac.uk/id/eprint/170424

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