Automated optimization and uncertainty quantification of convergence parameters in plane wave density functional theory calculations
Abstract First principles approaches have revolutionized our ability in using computers to predict, explore, and design materials. A major advantage commonly associated with these approaches is that they are fully parameter-free. However, numerically solving the underlying equations requires to choo...
Gardado en:
| Principais autores: | , , , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado: |
Nature Portfolio
2024-11-01
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| Series: | npj Computational Materials |
| Acceso en liña: | https://doi.org/10.1038/s41524-024-01388-2 |
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