水的第一性原理能量学：多体分析
First-principles energetics of water: a many-body analysis
摘要：
标准形式的密度泛函理论（DFT）对许多材料具有良好的预测能力，但对水的固体、液体和团簇形式还不能完全令人满意。我们使用多体分离的总能量到它的1-体，2-体（2B）和超越2-体（B2B）的组件来分析两个流行的DFT近似的不足之处。我们展示了机器学习方法如何使这种分析成为可能的冰结构以及水集群。我们发现，紧凑和扩展的几何形状之间的关键能量平衡可以被扭曲的2B和B2B的错误，这两种类型的第一性原理的错误是重要的。
英文摘要：
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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