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arXiv · 2508.07204

Reproducibility of high-throughput density-functional-theory calculations

Chenxi Lu·Musen Li·Jeffrey R. Reimers
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Abstract

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.

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Chenxi Lu, Musen Li, Jeffrey R. Reimers. 2025-08-10. Reproducibility of high-throughput density-functional-theory calculations. https://arxiv.org/abs/2508.07204

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