First-principles energetics of water: a many-body analysis

2013/03/04 by M. J. Gillan, Gillan, M. J., Dario Alfè +8
Physics and Astronomy · #Advanced Thermodynamics and Statistical Mechanics #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #cond-mat.mtrl-sci

paper · pdf · doi:10.48550/arxiv.1303.0751

4 pages, 4 figures

arxiv created 2013/03/04 · openalex publication_date 2013/03/04 · arxiv updated 2013/03/05 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

Abstract

Standard forms of density-functional theory (DFT) have good predictive power for many materials, but are not yet fully satisfactory for solid, liquid and cluster forms of water. We use a many-body separation of the total energy into its 1-body, 2-body (2B) and beyond-2-body (B2B) components to analyze the deficiencies of two popular DFT approximations. We show how machine-learning methods make this analysis possible for ice structures as well as for water clusters. We find that the crucial energy balance between compact and extended geometries can be distorted by 2B and B2B errors, and that both types of first-principles error are important.

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