Automatic generation of input files with optimised k-point meshes for Quantum ESPRESSO self-consistent field single-point total energy calculations
Performing density functional theory (DFT) calculations requires a careful choice of computational parameters to ensure convergence and obtain meaningful results. This represents a particularly important problem for high-throughput and agentic workflows, where due to computational cost, any addition...
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| Autores principales: | , , , , , |
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| Formato: | Artigo |
| Lenguaje: | Inglês |
| Publicado: |
The Royal Society of Chemistry
2026-06-01
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| Colección: | Digital Discovery |
| Acceso en línea: | https://pubs.rsc.org/dd/article-pdf/doi/10.1039/d5dd00565e/13217230/d5dd00565e.pdf |
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