Gaussian Approximation Potential for ammonia decomposition over ruthenium nanoclusters

In this project we shall develop a gaussian approximation potential (GAP) based on a newly developed fully bayesian mixture model mimicking gaussian process (Andreas Vishart & Thomas Bligaard, DTU Energy).

Together with experimental colleagues at the VISION Center, DTU Physics, we shall use the GAP to study how ruthenium nanoclusters evolve during the ammonia decomposition process. 

Requirements

Quantum mechanisc, solid state physics