Abstract

Our frontier technologies are increasingly based on complex functional materials. Optimizing their properties requires precise structural knowledge on an atomic scale, for which conventional computational methods are prohibitively expensive. We present a novel method for atomistic structure search, in which we combine Bayesian optimization with quantum mechanical simulations to explore optimal structures. With this method, we study the adsorption of a camphor molecule on a copper surface and identify the stable adsorbate structures in comparison with atomic force microscopy images.

Speaker: Jari Järvi

Affiliation: Doctoral candidate of applied physics, Aalto University