Publications de Austin Jacob Zadoks

Machine learning Hubbard parameters with equivariant neural networks

Nicola Marzari, Iurii Timrov, Martin Uhrin, Luca Binci, Austin Jacob Zadoks

Density-functional theory with extended Hubbard functionals (DFT + U + V) provides a robust framework to accurately describe complex materials containing transition-metal or rare-earth elements. It does so by mitigating self-interaction errors inherent to ...

NATURE PORTFOLIO2025

Representing and machine learning complex electronic-structure properties of materials

Austin Jacob Zadoks

The rise of high-throughput first-principles calculations of materials since the turn of the millennium has gifted the fields of physics, quantum chemistry, and materials science with a mountainous and ever-growing pile of data ready to be mined for hidden ...

EPFL2025

Spectral operator representations

Nicola Marzari, Austin Jacob Zadoks

Machine learning in atomistic materials science has grown to become a powerful tool, with most approaches focusing on atomic geometry, typically decomposed into local atomic environments. This approach, while well-suited for machine-learned interatomic pot ...

2024

How to verify the precision of density-functional-theory implementations via reproducible and universal workflows

Nicola Marzari, Giovanni Pizzi, Marnik Bercx, Kristjan Eimre, Austin Jacob Zadoks, Sebastiaan Philippe Huber

Density-functional theory methods and codes adopting periodic boundary conditions are extensively used in condensed matter physics and materials science research. In 2016, their precision (how well properties computed with different codes agree among each ...

2023

Common workflows for computing material properties using different quantum engines

Berend Smit, Nicola Marzari, Giovanni Pizzi, Martin Uhrin, Marnik Bercx, Austin Jacob Zadoks, Kristjan Eimre, Samuel Poncé, Aliaksandr Yakutovich, Sebastiaan Philippe Huber

The prediction of material properties based on density-functional theory has become routinely common, thanks, in part, to the steady increase in the number and robustness of available simulation packages. This plurality of codes and methods is both a boon ...

2021