Transversal thematics : Modelling
Permanent Staff :
MIOPS team : C. Latouche, E. Faulques, S. Jobic
ID2M team : I. Braems, F. Tancret,
PMN team : C. Ewels, A. Mokrani,
PCM team : A. Rhallabi
ST2E team : F. Boucher, P. Moreau,
IT people : L. Cournede, F. Massuyeau
Doctoral Students : Y. Sayed-Ahmad Baraza, G. Baudesson, F. Brette, M. Cosson, A. Karpinska, A. Prasad, D. Ram, L. Rateau, J. Rio,
A. Stoliaroff, Y. Tanuma, P. Tsoulka, J. Zgheib.
Post-doctoral fellows : A. Albaalbaky, X. Che, A. Impellizerri, W. Lafargue-Dit-Hauret, E. Menou, R . Mohamad, J. Rio, R. Schira,
G. Le Dain
The role of the transversal axis is to share knowledge and expertise in the field of modelling. It also enables the management of "high performance" computing resources at the laboratory level. The laboratory management relies in particular on the know-how and skills of the members of the cross-disciplinary modelling axis for the hardware and software choices concerning the shared computing cluster and additions to the regional mesocentre. The members of the modelling axis meet about ten times a year for internal seminars and use digital tools to exchange information continuously.
The laboratory's transverse modelling axis includes ten or so permanent members from the laboratory's five teams and as many non-permanent members. These people use a wide variety of digital tools:
- mainly atomistic simulations based on DFT (VASP, WIEN2k, CRYSTAL, AIMPRO, …),
- also larger scale simulations (Monte Carlo methods : in-house codes, LAMMPS, GULP),
- modelling of cold plasma processes for the etching and deposition of materials (PTSI Simulator for silicon etching by Bosch process - MicroTools Simulator for deposition and etching: in-house codes)
- predictive calculations on materials (evolutionary algorithms: in-house and USPEX codes, deep/machine learning and data mining with python and the TensorFlow and Keras libraries, Calphad Thermo-Calc software).
We use :
- at the laboratory: a parallel computing cluster (Tier 3, 500 cores) whose resources are shared and the costs of updates pooled between the groups.
- the regional Mesocentre "Centre de Calculs Intensifs des Pays de la Loire", CCIPL (Tier 2), hosted by the University of Nantes.
- Tier 0 computing centres (over 7 million hours of computing).
We are in close contact with the developers of various packages (VASP, WIEN2k, AIMPRO, USPEX, etc.), thus ensuring continued access to the latest developments available. We also develop in-house modelling software (plasma and etching codes, Monte Carlo), post-processing software (PyDEF) and guaranteed calculation software (CalIPh in collaboration with LS2N) which are open to the community and others are sometimes directly transferred to industry.
Research topics at IMN in modelling:
- Electronic structure calculations and derived physico-chemical properties
- Support for experimental characterisation in the laboratory (UV-vis, luminescence, NMR, EELS, FTIR/Raman, HRTEM ....)
- Development of dedicated software (PyDEF, CalIPh) and 3D visualisation tools
- Prediction and design of in-silico materials: nanometric structures (nanocarbons, nanowires, interfaces), cyistalline phases (metastable compounds from soft chemistry), combinatorial optimisation of metallic alloys
- Defect thermodynamics (point, interface, dislocations)
- Dynamics, kinetics (molecular dynamics, Monte Carlo, …)
- Process modelling (multi-scale modelling of plasma etching, plasma discharge for physical vapor deposition (PVD))
- Multiphysics modelling (energy management of an autonomous UAV in flight, COMSOL, ...)
The axis has also:
- participated in the creation and organisation of the CNRS RaProChE Thematic School (Roscoff, 2018), which brought together several disciplines around the electronic structure.
- initiated in 2010 the biannual international conference ICAMM (International Conference on Advanced Materials Modelling) which today gathers about one hundred people in person and a community of several hundred on social networks. This conference is organised every two years with the ISCR Rennes. It is coupled with a workshop on a specific calculation software for which members of the axis are tutors.
- Since 2015, the axis has organised several other modelling conferences at regional, national and international levels.
Finally, we regularly welcome researchers within the IMN: Pr. Xavier Gonze (Louvain-La-Neuve), Dr. Khang Hoang (North Dakota State University, Fargo, USA), Dr. James McHugh (Loughborough University UK), Dr. Dogan Erbahar (Gebze Technical University, Kocaeli, Turkey)...
We also have strong collaborations with other external modelling groups, including: P. Briddon (Newcastle UK), K. Jolley (Loughborough, UK), P. Rivera (Lancaster, UK) D. Erbahar (Turkey), D. Rybovskiiy (Skoltech), I. Suarez (Australia), G. Lee (S. Korea), M. Whangbo (USA), K. Hoang (Fargo), A. Zobelli (LPS Orsay), G. Frapper (IC2MP, Poitiers), P. Ganster (LGF, Saint Etienne), J. Vidal (EDF), X. Rocquefelte (ISCR), D. Jacquemin (CEISAM), G. Ramstein (LS2N), A. Goldszteijn (LS2N), C. Jermann (LS2N).
Industrial collaborations include STMicroelectronics, EDF, CEA, Réseau Transport Électrique de France (RTE), X-Sun, ...