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Materials Science Theory

Our research activity consists in the ab initio modeling (based on the density functional density (DFT), Nobel Prize in Chemistry 1998) of materials in order to study their physical properties, and involves:

The interaction of our team with its environment is threefold:

  • economical, through our relationship with engineers of a company;
  • cultural, by developing history of materials science, and biographies of past researchers ;
  • social, through our involvement in the promotion of scientific careers among young people.

Link to the manuscrits :  habilitation à diriger les recherches (HDR), PhD


Andrea Cucca
Computer engineer

Nathalie Vast
Research supervisor

Jéléna Sjakste

Olivier Hardouin Duparc
Research supervisor

Michèle Raynaud-Brun
Research supervisor

Antoine Jay
Ph.D. student

Iurii Timrov
Former Ph.D. student

Liang Liang
Ph.D. student

Maksim Markov
Ph.D. student

Gaston Kané
Postdoctoral researcher

Zhangxuan Fan
Ph.D. student


In 2013 we had the great honour to host:

Stefano Baroni, Valery Tyuterev, Fouzia Boukabrine, Sergey Obukhov