Our research

The MLMS expertise ranges from accurate electronic-structure techniques such as density functional theory (DFT) and beyond, e.g. the Bethe-Salpeter equation (BSE), time-dependent DFT (linear response and real-time), Monte-Carlo methods, many-body theory, classical molecular dynamics, and various statistical tools.

We are studying materials in all dimensions: 0D, such as nanoparticles and quantum dots; 1D, nanowires, nanorods and nanotubes; 2D, such as surfaces, standalone sheets, such as graphene layers and all the variety of layered materials, possibly including topological defects; 3D bulk properties; and "4D", with significant time-dependent structural changes of the chemophysical properties. We have a strong interest in analysing phase transitions (liquid to solid and solid to liquid) as well as in characterising liquid phases.

A few of the codes that we use and/or develop

• A few echos of those press releases: scienzenews.it, Il Piccolo di Trieste, molecularlab, Gaianews, RSS news, LSWN.

• Press releases on colloid friction simulations (PNAS paper): on CNR Almanacco

• Our Paper In Memoriam of Rodolfo Del Sole