Neural network potentials for metals and oxides - First applications to copper clusters at zinc oxide

• Published in: Physica Status Solidi. B: Basic Solid State Physics 2013-06, Vol.250 (6), p.1191-1203
• Main Authors: Artrith, Nongnuch, Hiller, Björn, Behler, Jörg
• Format: Article
• Language: English
• Subjects: APPLICATIONS; Clusters; COMPUTER SIMULATION; Copper; heterogeneous catalysis; interatomic potentials; MATHEMATICAL ANALYSIS; Mathematical models; Molecular dynamics; molecular dynamics simulations; Neural networks; OXIDES; ZINC OXIDE; ZnO
• ISSN: 0370-1972; 1521-3951
• DOI: 10.1002/pssb.201248370

The development of reliable interatomic potentials for large‐scale molecular dynamics (MD) simulations of chemical processes at surfaces and interfaces is a formidable challenge because a wide range of atomic environments and very different types of bonding can be present. In recent years interatomic potentials based on artificial neural networks (NNs) have emerged offering an unbiased approach to the construction of potential energy surfaces (PESs) for systems that are difficult to describe by conventional potentials. Here, we review the basic properties of NN potentials and describe their construction for materials like metals and oxides. The accuracy and efficiency are demonstrated using copper and zinc oxide as benchmark systems. First results for a potential of the combined ternary CuZnO system aiming at the description of oxide‐supported copper clusters are reported. Model of a copper cluster at the ZnO($10\overline {1} 0$) surface.