Reproducibility of high-throughput density-functional-theory calculations
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arXiv
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| Main Authors: | , , |
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| Format: | Preprint |
| Published: |
2025
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| _version_ | 1866913984215515136 |
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| author | Lu, Chenxi Li, Musen Reimers, Jeffrey R. |
| author_facet | Lu, Chenxi Li, Musen Reimers, Jeffrey R. |
| contents | While standard computational protocols for density functional theory (DFT) have universal applicability, differences exist in code implementations. Specific applications require manual parameter optimization, whereas high-throughput calculations employ predefined workflows. This paper uses the bandgap as a key property to reveal the impact of computational workflow differences on the reproducibility of high-throughput calculation results. The study proposes basic requirements for ensuring reproducibility: using structures optimised using the same procedure as used to calculate properties and ensuring Brillouin zone (k-point) integration grid accuracy. This research establishes a foundation for the reproducibility of DFT calculations and reliable application of results, which is of great significance for method development and artificial intelligence model training. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2508_07204 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Reproducibility of high-throughput density-functional-theory calculations Lu, Chenxi Li, Musen Reimers, Jeffrey R. Materials Science Computational Physics While standard computational protocols for density functional theory (DFT) have universal applicability, differences exist in code implementations. Specific applications require manual parameter optimization, whereas high-throughput calculations employ predefined workflows. This paper uses the bandgap as a key property to reveal the impact of computational workflow differences on the reproducibility of high-throughput calculation results. The study proposes basic requirements for ensuring reproducibility: using structures optimised using the same procedure as used to calculate properties and ensuring Brillouin zone (k-point) integration grid accuracy. This research establishes a foundation for the reproducibility of DFT calculations and reliable application of results, which is of great significance for method development and artificial intelligence model training. |
| title | Reproducibility of high-throughput density-functional-theory calculations |
| topic | Materials Science Computational Physics |
| url | https://arxiv.org/abs/2508.07204 |