Reproducibility in density functional theory calculations of solids

2016/03/24 by Kurt Lejaeghere, Gustav Bihlmayer, Torbjörn Björkman +66 · 5 citations
Materials Science · Chemistry · #X-ray Diffraction in Crystallography #Thermal and Kinetic Analysis #Inorganic Fluorides and Related Compounds #Reproducibility #Density functional theory #Chemistry #Computational chemistry #Chromatography

paper · doi:10.1126/science.aad3000

openalex publication_date 2016/03/24 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05

Abstract

The widespread popularity of density functional theory has given rise to an extensive range of dedicated codes for predicting molecular and crystalline properties. However, each code implements the formalism in a different way, raising questions about the reproducibility of such predictions. We report the results of a community-wide effort that compared 15 solid-state codes, using 40 different potentials or basis set types, to assess the quality of the Perdew-Burke-Ernzerhof equations of state for 71 elemental crystals. We conclude that predictions from recent codes and pseudopotentials agree very well, with pairwise differences that are comparable to those between different high-precision experiments. Older methods, however, have less precise agreement. Our benchmark provides a framework for users and developers to document the precision of new applications and methodological improvements.

Citations

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• Estimating the reproducibility of psychological science
• Projector augmented-wave method
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• QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
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• Self-Consistent Equations Including Exchange and Correlation Effects

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• Density functional theory [wikipedia]

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