A1 Refereed original research article in a scientific journal

Exploring noncollinear magnetic energy landscapes with Bayesian optimization




AuthorsBaumsteiger, Jakob; Celiberti, Lorenzo; Rinke, Patrick; Todorović, Milica; Franchini, Cesare

PublisherROYAL SOC CHEMISTRY

Publishing placeCAMBRIDGE

Publication year2025

JournalDigital Discovery

Journal name in sourceDIGITAL DISCOVERY

Journal acronymDIGIT DISCOV

Volume4

Issue6

First page 1639

Last page1650

Number of pages12

eISSN2635-098X

DOIhttps://doi.org/10.1039/d4dd00402g

Web address https://doi.org/10.1039/D4DD00402G

Self-archived copy’s web addresshttps://research.utu.fi/converis/portal/detail/Publication/498734892


Abstract

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, beta-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.


Downloadable publication

This is an electronic reprint of the original article.
This reprint may differ from the original in pagination and typographic detail. Please cite the original version.




Funding information in the publication
This work was supported by Piano Nazionale Resistenza e Resilienza (PNRR) – Next Generation Europe.


Last updated on 2025-30-07 at 08:36