Reproducibility of high-throughput density-functional-theory calculations

TL;DR

This paper investigates how differences in computational workflows affect the reproducibility of high-throughput density functional theory calculations, emphasizing the importance of standardized procedures for reliable results.

Contribution

It identifies key factors influencing reproducibility in high-throughput DFT calculations and proposes basic requirements to ensure consistent and reliable computational results.

Findings

Workflow differences impact bandgap calculation reproducibility

Standardized structure optimization and k-point accuracy are essential

Foundation established for reproducible DFT calculations in research and AI

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.