Surfaxe: Systematic surface calculations

Katarina Brlec, Daniel Davies, David Scanlon

Research output: Contribution to journalArticlepeer-review

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Abstract

Surface science is key to understanding the properties of a wide range of materials for energy applications, from catalysts to solar cells to battery components. Computational modelling based on quantum mechanics is often used to calculate surface properties of materials, which in turn determine their stability and performance. The maturity of these “first-principles” methods, coupled with the huge amount of computational power accessible today, means they can now be used predictively in high-throughput screening workflows to suggest new materials for specific applications before they are synthesised. The surfaxe package provides a framework for such screening workflows, automating each stage of the process.
Original languageEnglish
Article number3171
Number of pages3
JournalJournal of Open Source Software
Volume6
Issue number61
DOIs
Publication statusPublished - 20 May 2021

Bibliographical note

Acknowledgements:
The development of this code has benefited from useful discussions with Seán Kavanagh, Graeme W. Watson, Luisa Herring-Rodriguez, Christopher N. Savory, Bonan Zhu, and Maud Einhorn. KB, DWD, and DOS acknowledge support from the European Research Council, ERC, (Grant 758345).

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