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Robustness of local predictions in atomistic machine learning models
Machine learning (ML) models for molecules and materials commonly rely on a decomposition of the global target quantity into local, atom-centered contributions. This approach is... -
Ab initio electron-phonon interactions in correlated electron systems
Electron-phonon (e-ph) interactions are pervasive in condensed matter, governing phenomena such as transport, superconductivity, charge-density waves, polarons, and... -
Hidden spontaneous polarisation in the chalcohalide photovoltaic Sn2SbS2I3
Enormous research efforts are currently devoted to the discovery of ‘perovskite-inspired materials’, aiming to replicate the astonishing optoelectronic performance of...
