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