How Good Is DFT for Solid-Liquid Interfaces? A Comparison With the Random-Phase Approximation for Water on Graphene

arXiv:2610.09685 · physics.chem-ph, cond-mat.mes-hall · Submitted 2026-10-07 · Read on arXiv

physics.chem-ph, cond-mat.mes-hall

Submitted: 2026-10-07

Updated: 2026-10-07

Project page: https://water-ice-group.github.io/water-graphene-benchmark

Terminology

• Accuracy — 22× in this paper · explained in 1 episode
• Benchmark — 12× in this paper · explained in 2 episodes
• Ab Initio — 11× in this paper · explained in 1 episode
• Benchmarking — 3× in this paper · explained in 3 episodes
• Alignment — 2× in this paper · explained in 1 episode
• Core — 2× in this paper · explained in 2 episodes
• Density Functional Theory (DFT) — 2× in this paper · explained in 2 episodes
• Foundation Model — 2× in this paper · explained in 3 episodes
• DFT Calculations — 1× in this paper · explained in 2 episodes
• Decoupling — 1× in this paper · explained in 2 episodes
• Foundation Models — 1× in this paper · explained in 7 episodes
• Pruning — 1× in this paper · explained in 4 episodes
• Transferability — 1× in this paper · explained in 4 episodes

Sources

• How reproducible are first-principles simulations of liquid water?
• Strain-Dependent Wetting of Graphene
• Fluctuation-induced and quantum effects in nanofluidic transport
• From Accurate Quantum Chemistry to Converged Thermodynamics for Ion Pairing in Solution
• Aromatic Molecule Solvation in Liquid Water with Coupled Cluster Accuracy: The Balance of Pi-Interactions and Hydrophobicity

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