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...
I tiakina i:
| Ngā kaituhi matua: | , , , , , |
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| Hōputu: | Artigo |
| Reo: | Inglês |
| I whakaputaina: |
The Royal Society of Chemistry
2026-06-01
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| Rangatū: | Digital Discovery |
| Urunga tuihono: | https://pubs.rsc.org/dd/article-pdf/doi/10.1039/d5dd00565e/13217230/d5dd00565e.pdf |
| Ngā Tūtohu: |
Kāore He Tūtohu, Me noho koe te mea tuatahi ki te tūtohu i tēnei pūkete!
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