离子键合
离子势
人工神经网络
电荷密度
原子间势
材料科学
电荷(物理)
原子物理学
凝聚态物理
统计物理学
计算机科学
分子动力学
物理
离子
机器学习
量子力学
作者
S. Alireza Ghasemi,Albert Hofstetter,Santanu Saha,Stefan Goedecker
标识
DOI:10.1103/physrevb.92.045131
摘要
Based on an analysis of the short-range chemical environment of each atom in a system, standard machine-learning-based approaches to the construction of interatomic potentials aim at determining directly the central quantity, which is the total energy. This prevents, for instance, an accurate description of the energetics of systems in which long-range charge transfer or ionization is important. We propose therefore not to target directly with machine-learning methods the total energy but an intermediate physical quantity, namely, the charge density, which then in turn allows us to determine the total energy. By allowing the electronic charge to distribute itself in an optimal way over the system, we can describe not only neutral but also ionized systems with unprecedented accuracy. We demonstrate the power of our approach for both neutral and ionized NaCl clusters where charge redistribution plays a decisive role for the energetics. We are able to obtain chemical accuracy, i.e., errors of less than a millihartree per atom compared to the reference density functional results for a huge data set of configurations with large structural variety. The introduction of physically motivated quantities which are determined by the short-range atomic environment via a neural network also leads to an increased stability of the machine-learning process and transferability of the potential.
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