论文标题
快速适当的正交描述符，用于多体性跨体电位
Fast proper orthogonal descriptors for many-body interatomic potentials
论文作者
论文摘要
为原子环境的准确表示，开发可不同的不变描述符在化学和材料科学的原子间潜力方面起着核心作用。我们介绍了一种生成快速正确的正交描述符来构建多体式间潜能的方法，并讨论了其与流离经验和机器学习的原子质潜力的关系。实现适当的正交描述符的传统方式具有计算复杂性，该计算复杂性根据邻居数量而与身体秩序呈指数缩放。我们提出了一种算法，以计算适当的正交描述符，其计算复杂性与邻居数量线性缩放，而与身体秩序无关。我们表明，我们的方法可以为许多现有潜力提供更有效的实现，并提供可扩展的系统框架来构建新的多体电位。新电位在诱m的密度功能理论计算的数据集中证明，并将其与其他原子间电位进行比较。
The development of differentiable invariant descriptors for accurate representations of atomic environments plays a central role in the success of interatomic potentials for chemistry and materials science. We introduce a method to generate fast proper orthogonal descriptors for the construction of many-body interatomic potentials and discuss its relation to exising empirical and machine learning interatomic potentials. A traditional way of implementing the proper orthogonal descriptors has a computational complexity that scales exponentially with the body order in terms of the number of neighbors. We present an algorithm to compute the proper orthogonal descriptors with a computational complexity that scales linearly with the number of neighbors irrespective of the body order. We show that our method can enable a more efficient implementation for a number of existing potentials and provide a scalable systematic framework to construct new many-body potentials. The new potentials are demonstrated on a data set of density functional theory calculations for Tantalum and compared with other interatomic potentials.
