Home page of Xavier Blase

Condensed Matter theory group

We are engaged in the study of the fundamental mechanisms underlying the properties of a large class of materials, including magnetic or multiferroic systems, conventional (BCS) or high-TC superconductors, organic compounds for molecular electronics and photovoltaics, 2D materials such as graphene or dichalcogenides, etc. From a methodology point of view, the group gathers a large expertise in analytic theories and numerical modeling, through parametrized model Hamiltonian or quantum ab initio simulations (density functional theory, many-body perturbation theory or wavefunction coupled-cluster approaches, etc.) This variety allows to welcome collaborators with various background and interest, not only in the studied systems and properties, but also in the approaches used to tackle similar problems, from the rationalization of the observed behavior of complex materials to the prediction of novel phenomena and materials with tailored properties.

The condensed matter ab initio subgroup

Permanent members: Gabriele D'Avino (CR CNRS), Xavier Blase (DR CNRS), Marie-Bernadette Lepetit (DR CNRS), Valério Olévano (DR CNRS). (Claudio Attaccalite now in CINAM, Marseille)
Ph.D: Massimiliano Comin
Recent former PhDs: Carina Faber
Recent former postdocs: Jing Li, Paul Boulanger, Elena Cannucia.

Artistic view of the three pilars of quantum simulations: theory (equations, approximations, etc.), computer implementation (algorithms, codes in fortran/C++/MPI, etc.) and material science (analysis of the structural and electronic properties of real or "invented" materials). Picture for the "Fiesta project" presented for the 2013 national Bull-Fourier prize (Blase/Duchemin).

A important component of the group is a very strong expertise in ab initio quantum simulations, namely parameter-free computational techniques aiming at reproducing, understanding or even predicting, the structural, electronic, optical, magnetic, etc. properties of realistic materials in often strong connection with experimental teams. Besides the study of specific materials and properties, the group plays an important role in the development of formalisms and ab initio codes, being involved in several national or european initiatives (codes: Fiesta, Abinit, Yambo, etc.) around time-dependent DFT and many-body perturbation theory (GW, Bethe-Salpeter).