Magnetism and transport in materials

V. Robert

The understanding, and ultimate rationalization of complex systems, is a fundamental quest for quantum chemists aiming at designing target objects displaying intruiguing behaviors. Magnetic properties, hysteresis loop openings and the combination of magnetic, optical and electrical properties are definitely sources of complexities (architectural, electronic, multifunctional) which are to be considered from both a fundamental and applied points of view.

Complexity stems not only from macroscopic arrangements but also from molecular architectures, including inorganic as well as organic systems (charge transfers and spin modifications). Finally, the electronic structures of the ground and excited states originates complexity (presence of open-shells) which demands clarification and calls for specific methodological developments. As an ultimate goal, one would like to control the properties of moelcular-based systems (mutlifunctionality, information storage, spintronic) using ab initio calculations.

This is our project to go all the way from the constitutive units to the materials, to elucidate and conceptualize electronic behaviors.