1- research of methods based either on wave-function (WFT) or on density functional theories (DFT) for the calculation and prediction of magnetic and spectroscopic properties of organic and inorganic molecules with open-shells ; zero-field splitting, magnetic coupling, g factors.... : consistent treatment of spin-orbit coupling and dynamical correlation, spin decontamination in broken symmetry DFT approaches, spin dependent geometry relaxations and role of the vibrations,

2- development and applications of effective Hamiltonians in term of model Hamiltonians which permit a modelization of the magnetic properties of these molecules. case of nearly degenerate states and Jahn-Teller effect, lanthanide and actinide complexes,

3- application of the above methods to describe magnetic anisotropy, single molecule magnets, LIESST effect ... (entanglement of quantum qubits, dimers of lanthanide and actinide, collective effects and hysteresis, effect of the application of an static electric field ...)

4- addressing of new materials (actinide, organic, graphene nanoflakes) and of new properties (magnetism and conduction, paramagnetic NMR ...)

for more information,

http://www.lcpq.ups-tlse.fr/spip.php?article1213&lang=en