Programme
| Heures |
événement |
|
|
09:30 - 09:45
|
Introduction Accueil |
|
|
09:45 - 10:15
|
J. ZWANZIGER (Dalhousie University, Canada) - Photoelasticity: between lab work and abinit simulations |
|
|
10:15 - 10:45
|
M. BOERO (IPCMS, CNRS-University of Strasbourg, France & Computational Materials Science Initiative (CMSI), Japan) - "Computational Materials Science from solid state physics to biochemistry: Methods and related applications" |
|
|
10:45 - 11:15
|
Pause |
|
|
11:15 - 11:45
|
Th. DEUTSCH (Laboratoire de Simulation Atomistique, CEA Grenoble) - "Linear Scaling Density Functional Theory with Daubechies Wavelets for Massively Parallel Architectures" |
|
|
11:45 - 12:15
|
F. SOTTILE (LSI, École Polytechnique) - "Response functions in Density Functional and Green's Functions theories: implementation on parallel systems and results with the DP and the EXC codes" |
|
|
12:15 - 13:45
|
Buffet dans le grand hall du LR6 (Traiteur Pignol) |
|
|
13:45 - 14:30
|
X. GONZE (Université Catholique de Louvain) - "The ABINIT project, modern software engineering techniques for the simulation of materials and nanosystems" |
|
|
14:30 - 15:00
|
M. BENOIT (groupe MC2, CEMES, Toulouse) - "Les nano-particules bi-métalliques: un problème de taille" |
|
|
15:00 - 15:15
|
Pause |
|
|
15:15 - 15:45
|
E. DUVERGER (Institut FEMTO-ST, Département Micro Nano Sciences & Systèmes) - "Traitement par DFT de systèmes moléculaires de très grandes tailles sans approximation" |
|
|
15:45 - 16:15
|
L. LAGARDÈRE (ICS/LJLL/LCT, UPMC, Sorbonne Universités) -" Vers des simulations hybrides QM/MM haute performance: dialogue entre mathématiques appliquées et chimie théorique" |
|
|
16:15 - 16:45
|
Ph. SAUTET (Université de Lyon, CNRS, ENS Lyon) - Modelling heterogeneous catalysis: what challenge for first principle calculations? |
|
|
