Surfaxe: Systematic surface calculations
Katarina Brlec, Daniel W. Davies, David O. Scanlon
Abstract
Surface science is key to understanding the properties of a wide range of materials for energy applications, from catalysts to solar cells to battery components. Computational modelling based on quantum mechanics is often used to calculate surface properties of materials, which in turn determine their stability and performance. The maturity of these "first-principles" methods, coupled with the huge amount of computational power accessible today, means they can now be used predictively in high-throughput screening workflows to suggest new materials for specific applications before they are synthesised. The surfaxe package provides a framework for such screening workflows, automating each stage of the process.