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cond-mat.mtrl-sci2025
Abinit 2025: New Capabilities for the Predictive Modeling of Solids and Nanomaterials
Matthieu J. Verstraete, Joao Abreu, Guillaume E. Allemand +71
Abinit is a widely used scientific software package implementing density functional theory and many related functionalities for excited states and response properties. This paper p…
cond-mat.mtrl-sci2025
Machine learning Hubbard parameters with equivariant neural networks
Martin Uhrin, Austin Zadoks, Luca Binci +2
Density-functional theory with extended Hubbard functionals (DFT++) provides a robust framework to accurately describe complex materials containing transition-metal or rare-e…
cond-mat.mtrl-sci2024
Spectral Operator Representations
Austin Zadoks, Antimo Marrazzo, Nicola Marzari
Machine learning in atomistic materials science has grown to become a powerful tool, with most approaches focusing on atomic arrangements, typically decomposed into local atomic en…