Frederick von Stein

1. Introduction Click to copy section linkSection link copied! The aim of CP2K is to predict average properties, such as those that arise in statistical mechanics and thermodynamics, of any substance made of interacting electrons and nuclei from first-principles.

Abstract Water adsorption and dissociation processes on pristine low-index TiO2 interfaces are important but poorly understood outside the well-studied anatase (101) and rutile (110). To understand these, we construct three sets of machine learning potentials that are simultaneously applicable to various TiO2 surfaces, based on three density-functional-theory approximations.

The geometric increase in the performance of computers over the last few decades, together with advances in theoretical methods and applied mathematics, has established computational science as an indispensable technique in chemistry, physics, and life and materials sciences. In fact, computer simulations have been very successful in explaining a large variety of new scientific phenomena, interpret experimental measurements, predict materials properties, and even rationally design new systems.