Towards a Quantum Description of Complex Systems Using Sets of Localized Orbitals as Electronic Bricks

Scientific environment of the thesis: The Thesis will be carried out in the theoretical chemistry group of Nancy, within the SRSMC laboratory and the Jean Barriol Institute of Molecular Sciences at the University of Lorraine (Scientific Research Center CPM). The theoretical chemistry group of Nancy is internationally recognized as one of the leading groups in the development of quantum methods for the modeling of complex molecular systems. The laboratory obtained the maximum score A+ in the last available evaluation by the French National Agency AERES in 2012. The lab has access to the French National Computational Facilities CINES and IDRIS and is strongly involved in the implementation of the regional facility EXPLOR. The Ph.D. candidate will be also involved in an international collaboration with Prof. Simon Grabowsky (Institute of Inorganic Chemistry and Crystallography, University of Bremen, Germany) and in a local collaboration with Prof. Benoît Guillot (CRM2, University of Lorraine).