GENCI - Host Departments

Computing

PRiSM "Research laboratory in computers sciences", Versailles-St-Quentin University Versailles - contact: EMAD Nahid - research topic: "High Performance Computing"
LIP6 "Computer science laboratory", Pierre et Marie Curie University, Paris - contact: JEZEQUEL Fabienne - research topic: "Numerical algorithm and parallelism - Validation of numerical software"

Chemistry and Biology

DCMR "Département de Chimie - Laboratoire des Mécanismes Réactionnels", Ecole Polytechnique South of Paris - contact: FRISON Gilles - research topic: "Modelling of metals in biology and metalloenzymes: zinc and sodium"
Biochemistry Laboratory, Department of Biology, Ecole Polytechnique - contact: Alfonso Jaramillo - research topic: Computational protein design and its applications to medicine and biotechnology
Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement, Université d'Evry Val d'Essonne - contact: Riccardo Spezia - research topic: "Molecular dynamics for structure and dynamics of complex molecular systems:
(i) development of polarizable potentials for ions solvation and complexation;
(ii) chemical dynamics for gas phase reactivity of biomimetic molecules;
(iii) DFT-based molecular dynamics for understanding molecular spectroscopy;
(iv) dynamical effects in structure and reactivity of condensed phase systems."

Environment

LODYC - UPMC - IPSL - "Laboratoire d'Océanographie Dynamique et de Climatologie" Paris - contact: EYMARD Laurence
Laboratoire de Météorologie Dynamique LMD, Paris - contact: LE TREUT Hervé
LSCELaboratoire des Sciences du Climat et de l'Environnement GIF SUR YVETTE CEDEX - contact: TURPIN Laurent
UPMC "Service d'Aéronomie du CNRS IPSL" - Paris - contact: WALDTEUFEL Philippe
Complex System Institute of Paris - Paris - contact: Dr. Arnaud Banos

Fluid dynamics

Centre de Mathématiques et Leurs Applications – Ecole Normale Supérieure Cachan - Cedex - contact : HELEIN Frédéric
Laboratoire de Modélisation en Mécanique – Université Pierre et Marie Curie - Paris - contact: MAUGIN Gérard
Laboratoire de Physique Statistique – Ecole Normale Supérieure Paris - contact: MEUNIER Jacques
LETEM - "Laboratoire d'Etude des Transferts d'Energie et de Matière" - Marne la Vallèe - contact: LAURIAT Guy
Laboratoire d'Informatique pour la Mécanique et les Sciences de l'ingénieur - Orsay - contact: LE QUERE Patrick
Laboratoire de Mathématiques - Equipe d'Analyse Numérique et Equations - Orsay - contact: SIBONY Nessim
LadHyX - Palaiseau - contact: HUERRE Patrick
LEMFI - UPMC - ENSAM – CNRS - Paris - contact: GEROLYMOS Georges
Laboratoire de Simulation Numérique en Mécanique des Fluides - Paris - contact: LERAT Alain
FAST - Laboratoire des Fluides, Automatique et Systèmes Thermiques Orsay - contact: SALIN Dominique

Reactive flows

FAST - Laboratoire d'Energétique Moléculaire et Systèmes Thermiques -Chatenay Malabry - contact: DARABIHA Nasser

Astrophysics, Geophysics Solid, Hearth

LERMA - Laboratoire d'Etude du Rayonnement et de la Matière en Astrophysique - Meudon - LAMARRE Jean-Michel
Astronomie et Systèmes Dynamiques – ASD - Institut de Mécanique Céleste - Paris - contact: THUILLOT William
Centre d'Etude des Environnements Terrestre et Planétaires - Velizy - contact: DE FERAUDY Hervé
LUTH - Laboratoire de l'Univers et de ses Théories - Meudon - contact: ALIMI Jean-Michel
Laboratoire de Géomagnétisme, Géodynamique et Paléomagnétisme - Paris - contact: VALET Jean-Pierre
I.A.S. - Institut d'Astrophysique Spatiale - Orsay - contact: PUGET Jean-Loup
IAP - Institut d'Astrophysique de Paris - contact:FORT Bernard
Institut de Physique du Globe de Paris - Département de Sismologie - Paris - contact: VILOTTE Jean-Pierre
Département de physique et chimie des interactions géologiques - Paris - contact: JAUPART Claude

Electromagnetics, Hot Plasmas

Centre de Physique Théorique - Palaiseau - contact: MORA Patrick
LMOV - Laboratoire de Magnétisme et d'Optique - Versailles - contact: VARRET François

Mathematics, Applied Mathematics Modeling Systems

Laboratoire de Physique Théorique de la Matière Condensée - Paris - contact: LEVY Jean-Claude
LRI - Laboratoire de Recherche en Informatique – Orsay - contact: BEAUDOUIN-LAFON Michel
Laboratoire de Chimie Physique – Matière et Rayonnement - Paris - contact: MAQUET Alfred
CSNSM - Centre de Spectroscopie Nucléaire et de Spectrométrie de Masse - Orsay - contact: FLOCARD Hubert
CERMSEM - Paris - contact: CORNET Bernard Laboratoire Pierre Aigrain - Paris- contact: DELALANDE Claude
LACL - Laboratoire d'Algorithmique Complexité et Logique - Paris-Creteil - contact: SLISSENKO Anatol
Laboratoire PRISM – Versailles - contact: TOHME Samir
LPT - Laboratoire de Physique Théorique – Orsay - contact: SCHIFF Dominique
Laboratoire Kastler-Brossel - Université Pierre et Marie Curie - Paris - contact: LALOE Franck
Laboratoire d'Informatique de Paris – LIP6 - Equipe ANP - Paris - contact: HORLAIT Eric

Computational Biology and Life sciences, Molecular Modelling

Institut de Minéralogie et de Physique des Milieux Condensés (IMPMC), Paris Contact: Marie-Françoise POLITIS Research topics: Multiple ionization processes related to the irradiation of biological tissues: study of the fragmentation of biological molecules. Theoretical methods: Car-Parrinello molecular dynamics simulations (coulomb xplosion of water in solution, fragmentation of models of biological molecules in aqueous solution, fragmentation channels of charged fullerenes C60q+).
Laboratoire de Modélisation des Systèmes Moléculaires Complexes & Laboratoire Analyse et Environnement, Evry Contact: Marie-Pierre GAIGEOT Research topics: "Studies on the structural and dynamical properties of biomolecules (models of peptides, proteins, complexation with metal ions, gas phase and aqueous phase simulations), calculation of Infrared and Raman spectra. Theoretical methods: Ab initio Car-Parrinello molecular dynamics simulations, ab initio static calculations (Gaussian code), classical molecular dynamics simulations (with our own code), developments of classical polarisable force fields".
Institut de Chimie des Substances Naturelles (ICSN, CNRS UPR 2301), Bât. 27, Avenue de la Terrasse, 91198 Gif sur Yvette, France - scientific domains: "Computational Biology and Life sciences, Molecular Modelling" - research topic: "Molecular Dynamics of Membrane Proteins" - contact: Bogdan IORGA
CRICM - Centre de Recherche de l'Institut du Cerveau et de la Moelle Epinière - Paris - contact: Dr Mario Chavez

Chemistry

LRS "Laboratoire de Réactivité de Surface", Pierre et Marie Curie University Paris - contact: Dr. Frederik Tielens - research topics: "Quantum Chemical Techniques applied to Surface Science and Catalyses1 Density Functional and Ab Initio Methods: Cluster and Periodic systems
2 Characterization: Calculation of IR, NMR, XPS, STM etc.
3 Interpretative Methods: DFT Reactivity Theory
4 Systems: Metal and Metal oxide surfaces, and nano-clustersa Self Assembled Monolayers
b Adsorption of Biomolecules
c Gold Reactivity
d Zeolite Chemistry
e Heterogeneous Catalysis"
Laboratoire de Physicochimie des surfaces, Ecole Nationale Supèrieure de Chimie de Paris - contact: Dr. Dominique COSTA - research topics: "Modelling molecular processes taking place at the solid-gas and solid liquid interface, especially the reactivity of oxide surfaces with water, small probe molecules, organic acids and biological molecules. The main oxide surfaces SiO2, Al2O3, AlOOH, Cr2O3, Fe2O3, ZnO are currently studied. We develop also the study of nano-structures and biocompatible structures. The vibrational and electronic properties are calculated and compared to experimental data (IR, XPS, STM). The adsorption of organic and biological molecules at metal surfaces (Ni, Cu, Ag) and the formation of Self Assembled Layers is also studied."
LEMHE "Laboratoire d'Etude des Matériaux Hors Equilibre", Paris-Sud XI University Orsay - contact: TÉTOT Robert - research topic: "One of the main research area of the "Laboratoire d'Etude des Matériaux Hors Equilibre" concerns the study of oxyde based thin film multimaterials, either deposited by MOCVD for electronic industry or naturally growing films for protective covering (thermal barrier for exemple). Atomic scale simulations of oxyde/oxyde and metal/oxyde interfaces take a large place in this research. To this end, a mixed Monte Carlo / Molecular Dynamic code is being developed. It already integrated: - several short range potentials (pair and N-body). - several algorithms aimed at handle coulomb interaction in oxydes. - a charge equilibrium algorithm which allows to take into account the charge transfer between metal and oxygen atoms with respect to the local atomic environment. At the present time, we study surfaces of rutile (TiO2) as a function of temperature and partial oxygen pressure. The potential visitor will be completely implicated in the whole project, futur code developments and study of new systems."
LCT "Laboratoire de Chimie Théorique (CNRS-UMR7616)", Pierre et Marie Curie University Paris - contact: Prof. Bernard SILVI - research topics: Quantum Monte Carlo methodology applied to Quantum Chemistry: methodological improvements, implementation and development of the QMCMOL code Density Functional Method: Exact DFT, multi-reference DFT Interpretative Methods: topology of local function, catastrophe theory applied to chemical reactions Modelling of condensed phase and surface reactivity Modelling of the reactivity of molecules of athmospherical and astrophysical interest Modelling of organic, bio organic and bio inorganic systems

Quantum Chemistry and Molecular Physic

Laboratoire de Chimie et Physique Quantiques IRSAMC, Universite Paul Sabatier et CNRS (UMR 5626), 118 Route de Narbonne, 31062 TOULOUSE CEDEX 4 FRANCE
Contact: Stefano Evangelisti +33(0)561.55.76.94 Fax: +33(0)561.55.60.65
Research topic:
Methods and Algorithms for Quantum Chemistry,
Chemistry of d and f Elements,
Cluster Modeling and Dynamics, Magnetism and Extended Systems

Materials Sciences and Nano-biotechnology

Theory Group of the IEMN (Institute of Electronics Microelectronics and Nanotechnology), Cnrs and University Lille I
Reference and contact: Prof. Fabrizio CLERI mail, home page, tel +33 320 197928
In our group we undertake atomic and electronic-structure modelling of different kinds of nanostructures: semiconductor nanocrystals, semiconductor nanowires; self-assembled molecular mono-layers, single-molecule nanoelectronic devices; one-dimensional molecular nanowires and nanotubes; electrical and thermal transport in nanostructures; interaction of biological macromolecules with semiconductor surfaces; weak adhesion in organic-inorganic hybrid systems; mechanical properties and adhesion in living polymers. We combine ab initio (Density Functional Theory, TD-DFT and GW approaches), semi-empirical (Tight-Binding) and empirical approaches (Molecular Dynamics and Monte Carlo), to simulate the properties of the matter at the nanoscale, working in close collaborations with experimentalists. We welcome foreign applicants from all areas of Europe, and offer both basic and advanced training, and application examples, with HPC software in condensed-matter and molecular physics, such as: Quantum-Espresso, Abinit, CPMD, Gromacs, NAMD, DLPoly, besides a variety of in-house developed codes.
Laboratoire des Solides Irradiés, Groupe de Spectroscopie Théorique, Ecole Polytechnique, Contact: Valérie Véniard - home, Research topic: TDDFT, Non-linear optics