Professor Michele Parrinello's Research Group


Our work focuses on the numerical simulation from first principles of the properties of matter. The activities of the group have a strong interdisciplinary character ranging from solid state physics to chemistry and biochemistry.

The method we use is essentially the DFT-based ab initio molecular dynamics of Car and Parrinello CPMD. This method allows the static and dynamical properties of solids, liquids, disordered systems and complex molecules to be determined accurately and without adjustable parameters.

Recent projects have been the study of molecular clusters, the properties of water, chemical and photochemical reactions, biological processes and the development of a hybrid Gaussian and plane wave density functional code.

An important part of our activity since 1993 has been devoted to the study of water, water solutions and proton transport. We now apply the results to the modelling of biological processes.

Research on methodological aspects is an important part of our activity. Of particular relevance is the constant improvement of the efficiency and applicability of the parallel CPMD and CP2K code.


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