HP4 - Advanced Sampling Methods

Horizontal Project 4, Advanced Sampling Methods, aims to push the frontiers for structure-prediction, phase space and composition sampling. Earlier work of these groups laid the foundations for future ambitious achievements, from the development of metadynamics and well-tempered metadynamics, basin-hopping methods, and sketch maps.

Group Leaders

Stefan Goedecker
Project leader
UniBas, Basel
Michele Parrinello
Group leader
USI, Lugano
Michele Ceriotti
Group leader
EPFL, Lausanne
Berend Smit
Group leader
EPFL, Sion

In an extensive structure prediction of silicon allotropes, we have considerably extended the scope of known allotropes and found numerous structures with useful properties for photovoltaic applications. We were able to simulate, with unprecedented detail and in agreement with experiments, the nucleation of organic molecules from solution. In addition, fundamental work is taking place in developing novel variational approaches for the calculation of free energies.

Other achievements include the identification of zeolite structures with optimal properties for carbon dioxide or methane capture, the development of machine-learning tools for the automatic recognition of hydrogen bonds, and further developments on alchemical derivatives method to predict the change of properties in alchemical transformations.