interregional workshop on multidisciplinary computational sciences and modelling 2016-10-04 ·...
Post on 18-Mar-2020
4 Views
Preview:
TRANSCRIPT
Interregional Workshop on Multidisciplinary Computational Sciences and Modelling
13-14 October 2016, Strasbourg France, Campus Esplanade (Nouveau Patio)
Contact: Mauro Boero mauro.boero@ipcms.unistra.fr, Daniel Chantal c.daniel@unistra.fr
Thursday October 13
9:45-10:15 Welcome coffee – registration
10:15 – 10:30 Opening Joern Pütz, Vice-President (Franco-German relations) Chair: Chantal Daniel
10:30 – 10:50 Rachel Schurhammer (Strasbourg)
Aqueous Biphasic systems based on Ionic Liquids. A Molecular Dynamics study
10:50 – 11:10 Gerhard Stock (Freiburg)
MD simulations of biomolecular dynamics
11:10 – 11:30 Emmanuel Fromager (Strasbourg)
Methods development in density functional theory: strong electron correlation and state averaging
11:30 – 11:50 Willem Klopper (Karlsruhe)
Ab initio Quantum Chemistry in Karlsruhe
11:50 – 12:10 Dario Rocca (Nancy)
Improving the accuracy of ground-state correlation energies within a plane-wave basis set: The electron-hole exchange kernel
12:10 – 12:30 Philippe Sonnet (Mulhouse)
Atomic scale simulations at the IS2M
12:40 –14:00 Lunch 14:00 – 14:20 Hans Dieter-Meyer (Heidelberg) Chair: Xavier Assfeld
The Multiconfiguration Time-Dependent Hartree (MCTDH) method and its multilayer extension
14:20 – 14:40 Annick Dejaegere (Strasbourg)
Structural dynamics and signalling mechanisms in nuclear retinoid receptors
14:40 – 15:00 Ludger Wirtz (Luxembourg)
Modelling optical spectroscopy in nanomaterials and Van der Waals' interactions
15:00 – 15:20 Antonio Monari (Nancy)
Modelling DNA damages and repair, from photochemistry to molecular recognition
15:20 – 15:40 Laurent de Forges de Parny (Freiburg)
Quantum Monte Carlo simulations of ultra-cold atom-molecule mixtures in optical lattice: a Bose-Hubbard model with coherent chemical
reactions
15:40 – 16:00 Giovanni Manfredi (Strasbourg)
Phase-space methods in condensed matter and nano-physics 16:00 – 16:30 Coffee break 16:30 – 16:50 Marco Cecchini (Strasbourg) Chair: Roland Stote
Harnessing Chemical Complexity by Computer Simulations
16:50 – 17:10 Stéphanie Baud and Nicolas Belloy (Reims)
Molecular modelling of protein interactions and dynamics: from quantum to classical points of view
17:10 – 17:30 Markus Meuwly (Basel)
Quantitative Atomistic Simulations for Condensed-Phase Problems
17:30 – 17:50 Adam Wysocki (Saarland)
Computational Physics at Saarland University
17:50 – 18:10 Alexander Alijah (Reims)
Accurate Non-Adiabatic Corrections to Ro-Vibrational Levels of Small Molecules Through Effective Nuclear Masses
18:10 – 18:30 Anatole von Lilienfeld (Basel)
First principles based chemical space exploration using alchemy and machine learning
18:30 – 18:50 David Bonhommeau (Reims)
Application of classical molecular dynamics and 13C NMR spectroscopy to the study of CO2 and ethanol diffusion in Champagne wines
20:00 Workshop Dinner in town
Friday October 14
9:00 –9:45 Dominic Tildesley, Lausanne
CECAM-the Simulation and Modelling of Atoms and Molecules in Europe Chair: Roberto Marquardt
9:45 – 10:05 Joachim Wittmer (Strasbourg)
Shear-stress relaxation and ensemble transformation of shear-stress and shear-strain correlation functions in isotropic permanent and transient
networks
10:05 – 10:25 Guido Pupillo (Strasbourg)
Cluster Bose Metals
10:25- 10:50 Coffee break
10:50– 11:15 Bernd Wiebelt (Freiburg) Chair: Mauro Boero
Flexible HPC on the bwForCluster NEMO
11:15 – 11:40 Romaric David (Strasbourg)
HPC in Strasbourg: an overview, some challenges
11:40 – 12:05 Arnaud Renard (Reims)
ROMEO HPC Ecosystem in Région Grand-Est
12:05 – 12:30 Gérald Monard (Nancy)
EXPLOR: an ensemble of scientific computing for Region Lorraine
12:30 Concluding remarks and Closing Paul-Antoine Hervieux, Vice-President (Region- and Public Institutions-University partnerships) 13:00 Departure
top related