First-principle simulations of the properties of nanostructured materials

Numerical simulations from first principles start from the electronic structure of materials to find their properties. The theoretical tool we employ is mainly density-functional theory (DFT) and its extensions. Targeted properties include atomistic and electronic structures, phase transformations, reactivity, vibrational spectra, transport. A wide array of materials can be studied, ranging from completely disordered liquid and amorphous systems, to heterostructures and nanostructures, to ordered crystals. The specific research arguments currently under investigation is transport in quasi-2D materials (e.g. graphene, MoSe₂). In particular, we are applying a newly developed method in the framework of non-equilibrium Green's function theory, using electron-phonon interaction coefficients computed with first principles (in collaboration with the Department of Engineering and Architecture, DPIA, of University of Udine).

Software and methodologies for high-performance computing of electronic structure

A lot of effort is dedicated to the development of new computational methodologies and of scientific software for high-performance computing. Such aspects are pursued in the framework of the activities of the Horizon-2020 MaX (Materials design at the eXascale) Centre of Excellence. We currently coordinate the development and porting towards exa-scale of Quantum ESPRESSO: an open-source distribution of software for the calculation of materials properties, using plane waves and pseudopotentials. Quantum ESPRESSO is well-known and much used in the community of scientists using first-principle DFT techniques.