Molecular dynamics-driven global potential energy surfaces: Application to the AlF dimer

Abstract

In this work, we present a full-dimensional potential energy surface for AlF–AlF. We apply a general machine learning approach for full-dimensional potential energy surfaces, employing an active learning scheme trained on ab initio points, whose size grows based on the accuracy required. The training points are selected based on molecular dynamics simulations, choosing the most suitable configurations for different collision energy and mapping the most relevant part of the potential energy landscape of the system. The present approach does not require long-range information and is entirely general. As a result, it is possible to provide the full-dimensional AlF–AlF potential energy surface, requiring ≲0.01% of the configurations to be calculated ab initio. Furthermore, we analyze the general properties of the AlF–AlF system, finding critical differences with other reported results on CaF or bi-alkali dimers.