Berlin 2024 – scientific programme
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O: Fachverband Oberflächenphysik
O 42: Focus Session: Frontiers of Electronic-Structure Theory – Advances in Time-Dependent and Nonequilibrium Ab Initio Methods III
O 42.6: Talk
Wednesday, March 20, 2024, 11:45–12:00, HE 101
FAIR Spectroscopy Data in NOMAD: from Theory towards Experiments — •José M. Pizarro1, Nathan Daelman1, Joseph F. Rudzinski1, Luca M. Ghiringhelli2, and Silvana Botti3 — 1Institut für Physik und IRIS-Adlershof, Humboldt-Universität zu Berlin, Berlin — 2Department of Materials Science and Engineering, Friedrich-Alexander-Universität, Erlangen-Nürnberg — 3RC-FEMS and Faculty of Physics, Ruhr University Bochum, Bochum
The emergence of big data in science underscores the need for FAIR (Findable, Accessible, Interoperable, Reusable) [1] data management. NOMAD [nomad-lab.eu][2, 3] is an open-source data infrastructure that meets this demand in materials science, enabling cross-disciplinary data sharing and annotation for both computational and experimental users.
In this talk, I will present our recent work in extending NOMAD to support a range of many-body and excited state calculations, including GW, BSE, and DMFT, among others. I will demonstrate how NOMAD captures these workflows in an automated but flexible fashion, enabling findability and clear, visual overviews. Finally, I will present an outlook on NOMAD′s potential for large-scale interoperability and harmonization between computational and experimental data in the field of spectroscopy.
[1] Wilkinson, M. D. et al., Sci. Data 3, 160018 (2016).
[2] Scheffler, M. et al., Nature 604, 635-642 (2022).
[3] Scheidgen, M. et al., JOSS 8, 5388 (2023).