École Polytechnique de Montréal



Name E-mail Address Phone Number
Alain Rochefort alain.rochefort@polymtl.ca 1-514-340-4711 ext. 3901
Chloé Archambault chloe.archambault@polymtl.ca


Laboratory Contact Details


Key Member: Alain Rochefort

Phone Number:




The “Nanostructure group” at École Polytechnique de Montréal occupies a leading position in the development of a new generation of high performance STM simulator that exploits parallel computing and practical algorithms to study large-scale atomic models. Beside this sustained effort in software development, the formal group members have over 20 years experience in DFT based and other ab-initio electronic structure calculations. The scientific interest of the group is mostly focused on the electronic properties of electroactive materials and large-scale modeling but several significant advancement have been also performed in fields related to catalysis, crystal engineering and nanoelectronics.

The group will investigate quantum size effects in graphene nanoribbons (GNRs) with DFT methods (Gaussian, NwChem); a natural continuation of their previous works on finite size carbon nanotubes. The present proposal will allow developing a new collaboration with L. Magaud at Néel on the interaction of GNRs with metallic surfaces. While the group at Néel has a strong expertise in extended and periodic systems, the group at ÉPM has long track records on finite model applications. Such complementary works on a specific topic should favor a strong and deeper understanding of materials properties, and should accelerate the research progress.

Group Publications