Journée mésocentres 2014 - Sciencesconf.org

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?

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?