Understand, predict and design the properties of complex materials and devices from first-principles simulations
(see Handbook1_2005.pdf for the research statement)

Our research is dedicated to the development and application of computational modeling to outstanding problems in materials science, mainly using quantum-mechanical descriptions of interacting electrons and nuclei that are verified and validated against experimental results and higher-order theories. This computational laboratory allows to characterize or predict materials’ properties directly from first-principles simulations, to screen or design new materials and devices with high-throughput calculations, and to connect microscopic and atomistic structure to macroscopic performance.

We have a focused effort in two key areas of materials science:

  1. Materials and devices for energy harvesting, conversion, and storage: fuel-cell, lithium-battery, and hydrogen-storage materials, organic photovoltaics, biomimetic catalysts, ferroelectric and thermoelectric materials.
  2. Materials and devices for information and communication technologies: pristine and functionalized carbon nanotubes and graphene, 2d materials (boron nitride, transition-metal dichalcogenides), molecular electronics.

Methodological developments that our lab contributed to include large-scale simulations in realistic environments, based on localized-orbital, linear-scaling approaches, or multiscale embedding; the development of novel exchange correlation functionals for density-functional theory and beyond, the development of computational spectroscopies (IR, Raman, and NMR) and of accurate approaches to describe optical and charge-transfer excitations; the study of chemical reactions in electrochemical environments, and of electronic and thermal transport in bulk or nanostructured materials and devices. We also contribute to the development and maintenance of open-source computational infrastructures that are state-of-the-art in first-principles electronic-structure modeling (,, and in high-throughput calculations and materials' informatics ( and we also actively transmit this knowledge not only within our laboratory, but also to students, to collaborators, and to the wider scientific community worldwide with an outreach activity of electronic-structure classes, schools, workshops, and online materials.