High-dimensional neural network potentials for metal surfaces: A prototype study for copper

Abstract

The atomic environments at metal surfaces differ strongly from the bulk, and, in particular, in case of reconstructions or imperfections at ``real surfaces,'' very complicated atomic configurations can be present. This structural complexity poses a significant challenge for the development of accurate interatomic potentials suitable for large-scale molecular dynamics simulations. In recent years, artificial neural networks (NN) have become a promising new method for the construction of potential-energy surfaces for difficult systems. In the present work, we explore the applicability of such high-dimensional NN potentials to metal surfaces using copper as a benchmark system. A detailed analysis of the properties of bulk copper and of a wide range of surface structures shows that NN potentials can provide results of almost density functional theory (DFT) quality at a small fraction of the computational costs.