Novel Materials Discovery at the FHI of the Max-Planck-Gesellschaft
and IRIS-Adlershof of the Humboldt-Universität zu Berlin
About NOMAD: Revealing new and novel materials, mechanisms, and insightThe NOMAD Laboratory works in condensed-matter theory, materials science, and artificial intelligence. A particular focus is on density-functional theory and many-electron quantum mechanics and on developments of multiscale approaches. The latter, is summarized by the appeal "Get Real!", introducing environmental factors (e. g. partial pressures, deposition rates, and temperature) into ab initio calculations.[1] In recent years, the work is increasingly concerned with data-centric scientific concepts and methods (the 4th paradigm of materials science)[2][3] and the goal that materials-science data must become "Findable and Artificial Intelligence Ready". |
1) H.J. Freund, G. Meijer, M. Scheffler, R. Schlögl, and M. Wolf, CO Oxidation as a Prototypical Reaction for Heterogeneous Processes, Angewandte Chemie International Edition 50: 10064 (2011), https://doi:10.org/10.1002/anie.201101378.
2) C. Draxl, M. Scheffler, Big Data-Driven Materials Science and Its FAIR Data Infrastructure, in Handbook of Materials Modeling, edited by W. Andreoni and S. Yip: Springer International Publishing, pp. 49 (2021); ISBN 978-3-319-44676-9, S2CID 242594698. https://doi:10.org/10.1007/978-3-319-44677-6_104.
3) T. Hey, S. Tansley, and K. Tolle, The Fourth Paradigm: Data-Intensive Scientific Discovery (2009), Microsoft Research, ISBN 978-0-9825442-0-4.
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Events
Library @FHI
Infos & Services
Research Group
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Heat and Charge Transport
Matthias Scheffler |
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Max Planck Fellow Group
Claudia Draxl |
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Ab initio and Artificial Intelligence methods for heterogeneous catalysis
Lucas Foppa |
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Big-Data Analytics for Materials Science
Luca M. Ghiringhelli |
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Artificial intelligence-assisted discovery of thermoelectric materials
Thomas Purcell |
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Max Planck Partner Group for Advanced Electronic-Structure Methods
Xinguo Ren |
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Simulations from ab Initio Approaches: Structure and Dynamics from Quantum Mechanics
Mariana Rossi |
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Exploring defects and meta-stabilities combining ab initio approaches and artificial intelligence
Wahib Aggoune |
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First-Principles Materials Simulations
Sebastian Kokott |
Special Collaborations & Activities
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The association FAIR-DI e.V (FAIR Data Infrastructure for Physics, Chemistry, Materials Science, and Astronomy) |
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The NOMAD database including Repository & Archive, Encyclopedia, and Artificial Intelligence Toolkit |
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BigMax, the Max Planck Research Network on Big-Data-Driven Materials Science |
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Leibniz ScienceCampus GraFOx (Growth and Fundamentals of Oxides) |
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