Laboratoire Léon Brillouin
UMR12 CEA-CNRS, Bât. 563 CEA Saclay
91191 Gif sur Yvette Cedex, France
+33-169085241 llb-sec@cea.fr
The study of chemical properties of molecular complexes in solution or at interfaces cannot ignore the quantum nature of electrons. Ab initio molecular dynamics (e.g., of the Car-Parrinello type) must then supersedes classical simulations. Examples of our contributions in this field are the development of pseudopotentials associated with a plane waves basis set and the calculation of free-energy profiles.