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Gian-Marco Rignanese Research Group
The group is part of the Nanoscopic Physics division (NAPS) of the Institute of Condensed Matter and Nanosciences (IMCN) at the Université catholique de Louvain (UCL) in Belgium.

Scientific Interests

Using first-principles simulations (Density Functional Theory, Many-Body Perturbation Theory, Density Functional Perturbation Theory, Car-Parrinello Molecular Dynamics), we investigate and design advanced materials for electronics, energy storage (e.g., Li-ion batteries, catalysis on oxides) and production (e.g. photovoltaic absorbers, transparent conducting materials, thermoelectrics).

We are especially active in high-throughput approaches collaborating to the Materials Project, computing:
  • electronic and optical properties (bandstructure, band gap,…),
  • vibrational properties (phonons, entropy,…),
  • transport properties (effective masses, Seebeck coefficient,…).
  • We are also part of the OPTiMaDe consortium which aims to work in the direction of making materials databases interoperational by developing a common REST API.

    Our group plays an active role in the development of different softwares (Abinit, Abipy, PyMatGen, FireWorks) and pseudopotentials through the PseudoDojo.