高通量密度泛函理论计算的可重复性

doi:10.12066/j.issn.1007-2861.2693

Abstract

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 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.

Key words: reproducible calculations, high-throughput computing, density functional theory (DFT)

CLC Number:

O469

LU Chenxi, LI Musen, Jefirey Robert REIMERS. Reproducibility of high-throughput density functional theory calculations[J]. Journal of Shanghai University（Natural Science Edition）, 2026, 32(1): 1-16.

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Reproducibility of high-throughput density functional theory calculations

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