ArticleDigital discovery2026
Systematic trends in water properties across Jacob's ladder density functionals.
Article in Digital discovery, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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8 authors.
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Abstract
Kohn-Sham density functional theory is the workhorse of computational materials science and chemistry, but the optimal choice of exchange-correlation approximation for a given system is often unclear. Traditional benchmark studies typically compare selected density functional approximations (DFAs) against high-level quantum chemistry results for small structures and static energies, rather than against experimental thermodynamic or response properties. Here, we show how machine learning interatomic potentials (MLIPs) allow for molecular dynamics simulations of these properties at scale, thereby providing a thermodynamic assessment for DFAs. Focusing on the well-studied but challenging case of bulk water at ambient conditions, we evaluate 11 DFAs spanning the top four rungs of Jacob's ladder (GGA,
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