Our research interests are mainly concerned with strongly correlated electron theories (N-body problem) and the connection between many body effects and novel properties of materials, e.g.high temperature superconductors (high-Tc), which carry electronic current without any resistivity, a striking property stemming from complex quantum effects involving many-body effects.
Transition metal oxides, such as vanadium dioxide, are also important for technological applications. Indeed, vanadium dioxide undergoes a first order metal-insulator transition (MIT) at room temperature, and is an archetype for the metal-to-insulator transition driven by strong correlations.
The research on vanadium oxides is extremely competitive, due to the large number of applications, such as intelligent windows which limit the heat transfer at low temperature but do not affect the visible light, a research that aligns with the national priorities of moving from fossil to green energy.
Recently, we have also extended the scope of our research to many-body effects in molecules.In particular, our area of interest is to achieve a better description of molecules with heavy elements, such as iron porphyrin (the kernel of haemoglobin), which plays a very important biological function for respiration.
In our group, we develop and apply state-of-the-art numerical techniques to understand existing materials and design new compounds. The techniques developed and used in the group are based on Quantum Monte Carlo (QMC), dynamical mean-field theory (DMFT)and linear scaling density functional theory (DFT). In our research, we put a particular emphasis on applications and on taking into account realistic experimental conditions, e.g. we study the effect of the imperfections in the crystallographic structure of transition metal oxides, and the role of impurities in iron superconductors (pnictides).
Transition-Metal Oxides, Biomaterials, DNA, Strongly Correlated Systems, Oxide Surfaces, Linear-Scaling DFT, Monte Carlo Techniques, ONETEP, Quantum Monte Carlo