Exploring noncollinear magnetic energy landscapes with Bayesian optimization

Autor(en)

Jakob Baumsteiger, Lorenzo Celiberti, Patrick Rinke, Milica Todorović, Cesare Franchini

Abstrakt

The investigation of magnetic energy landscapes and the search for ground states of magnetic materials using ab initio methods like density functional theory (DFT) is a challenging task. Complex interactions, such as superexchange and spin-orbit coupling, make these calculations computationally expensive and often lead to non-trivial energy landscapes. Consequently, a comprehensive and systematic investigation of large magnetic configuration spaces is often impractical. We approach this problem by utilizing Bayesian optimization, an active machine learning scheme that has proven to be efficient in modeling unknown functions and finding global minima. Using this approach we can obtain the magnetic contribution to the energy as a function of one or more spin canting angles with relatively small numbers of DFT calculations. To assess the capabilities and the efficiency of the approach we investigate the noncollinear magnetic energy landscapes of selected materials containing 3d, 5d and 5f magnetic ions: Ba3MnNb2O9, LaMn2Si2, β-MnO2, Sr2IrO4, UO2, Ba2NaOsO6 and kagome RhMn3. By comparing our results to previous ab initio studies that followed more conventional approaches, we observe significant improvements in efficiency.

Organisation(en)

Computergestützte Materialphysik

Externe Organisation(en)

Università di Bologna, Technische Universität München, Aalto University, Munich Center for Machine Learning (MCML), University of Turku

Journal

Digital Discovery

Band

4

Seiten

1639-1650

Anzahl der Seiten

12

ISSN

2635-098X

DOI

https://doi.org/10.48550/arXiv.2412.16433

Publikationsdatum

05-2025

Peer-reviewed

Ja

ÖFOS 2012

103018 Materialphysik

ASJC Scopus Sachgebiete

Chemistry (miscellaneous)

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/6e30b698-89a3-4fc4-91c4-bc938ee0dd47