Equivariant electronic Hamiltonian prediction with many-body message passing
Abstract Machine learning surrogate models of Kohn-Sham Density Functional Theory Hamiltonians provide a powerful tool for accelerating the prediction of electronic properties of materials, such as electronic band structures and density of states. For large-scale applications, an ideal model would e...
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| Principais autores: | , , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
Nature Portfolio
2026-03-01
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| coleção: | npj Computational Materials |
| Acesso em linha: | https://doi.org/10.1038/s41524-026-02020-1 |
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