ILL Simulation Day
General Information
The first edition of the ILL Simulation Day will take place on November 25th, 2022 in the Chadwick amphitheatre.
The purpose of this internal workshop is to present the available simulation resources in terms of hardware and software but most and foremost to encourage collaborations among the scientists on the simulation aspect. For that purpose, everyone is welcome to give a 5-minute talk to present what their simulation activity is, or where their interest lies.
Program
| 9:00 | Opening words (Elisa) ILL Cluster presentation (Holger Gebhard) HPC centers presentation (Marie-Bernadette Lepetit) |
| 9:30 | Soft matter session Chair: Tilo Seydel |
| 10:30 | Coffee Break |
| 11:00 | Magnetism session Chair: Marie-Bernadette Lepetit |
| 12:15 | Lunch Break |
| 13:45 | Nuclear Physics and Condensed Matter session Chair: Martin Boehm |
| 15:00 | Closing words and Coffee |
Soft Matter session
Chair: Tilo Seydel
| Name | Group | Subject | Simulation kind | Software |
|---|---|---|---|---|
| Matteo CHAMCHOUM | Spectroscopy | Interpolyelectrolyte complexes | Coarse grain model of repulsive interacting spheres | LAMMPS |
| Benoit COASNE | Theory | Adsorption and transport in nanoporous media | Classical Monte Carlo + Molecular dynamics | Home made code + LAMMPS, DLPOLY, etc. |
| Serena COZZOLINO | LSS | Interaction of surfactants and polymers with biomimetic surfaces | SCF | Sfbox |
| Martin FIELD | Theory | Hybrid potential simulations of reactions in complex molecular systems (especially biomacromolecules) | Development of methods and applications to biomacromolecular reactions | The pDynamo molecular modeling package together with miscellaneous modeling software on a variety of hardware platforms |
| Luigi GENOVESE | Theory - CEA MEM | First principles investigation of protein -protein and protein-ligand interactions | Density Functional theory calculation on large-scale supercomputers via automated workflow managements | |
| Miguel GONZALEZ | CS | Structure and dynamics of ionic and H-bonded liquids | Classical Molecular Dynamics (Force field based) | DL_POLY and Gromacs / ILL cluster |
| Tatiana MOROZOVA | Theory | Computational Soft Matter & Biophysics | Atomistic & Coarse-Grained (CG) Molecular Dynamics Simulations | Atomistic Simulations - Gromacs (sometimes with Plumed for the US); CG simulations - HOOMD-Blue |
| Stefano MOSSA | Theory (CEA) | Phase properties and thermal/ionic transport in complex materials | Mostly classical Molecular Dynamics simulation, but also Machine Learning (i. e. convolutional neural network), quantum Path-Integral Monte Carlo methods, and advanced data analysis (big data) | LAMMPS, custom code, CPU/GPU, HPC clusters, customized work-stations |
Judith PETERS Karin KORMUELLER | CRG-Spectroscopy | Lipoproteins (LDL) | Simulations on the protein apo-B100 and LDL. | Alphafold and coarsed grain simulations. |
Magnetism session
Chair: Marie-Bernadette Lepetit
| Name | Group | Subject | Simulation kind | Software |
|---|---|---|---|---|
| Rasmus CHRISTIANSEN | Spectroscopy | Modelling of inelastic neutron scattering of finite spin systems | Exact diagonalisation - model hamiltonian | Local code in Matlab |
| Henry FISCHER | Diffraction | RMC for magnetic PDF-analysis (diffuse magnetic scattering) | RMC for magnetic PDF-analysis (diffuse magnetic scattering) | Spinvert |
| Geetanjali GIRI | Theory | Ab initio quantum chemistry simulations for strongly correlated systems | ||
| Julien LEVEQUE | Theory | Magnetism and multiferroics | Multi reference, DFT and Monte-Carlo methods | RelaxSE, Molcas, Crystal and own MC code (python+fortran) |
| Elisa REBOLINI | CS | Magnetic excitations in strongly-correlated systems | DFT and multireference WF calculations | Molcas, Crystal and RelaxSE |
| Tobias WEBER | CS | New spin wave simulation module of Takin. | ||
| Andrew WILDES | Diffraction | Modelling magnetic short-ranged order in frustrated magnetic systems | Reverse Monte-Carlo, combined with Rietveld analysis. | spinvert |
| Mike ZHITOMIRSKY | Theory | Theoretical magnetism. Phase transitions, phase diagrams, state selection spin dynamics | Monte Carlo simulations, minimization in complex energy landscapes, ab-initio spin dynamics | Fortran 77, 95; mpi |
Nuclear Particle and Condensed matter session
Chair: Martin Boehm
| Name | Group | Subject | Simulation kind | Software |
|---|---|---|---|---|
| Caterina MICHELAGNOLI Giacomo COLOMBI | NPP | Structure of Atomic Nuclei | Geant4 MonteCarlo simulations and multidimensional (<=3) histogram sorting | Geant4/Root/"Home made" |
| Mohamed AOUANE | CS | Probe of the potential energy surface through DFT | DFT | |
| Arianna D'ANGELO | CS | Water diffusion inside imogolite nanotubes: a Molecular Dynamics study" | MD | |
| Markus HOLTZMANN | Theory | Quantum Monte Carlo simulations from electrons to phonons... | ||
| Chengyang LIAO | CS | Proton conduction in solid oxide fuel cells | DFT | Vasp |
| Stephane ROLS | CS | Vibrations, phonons and structural relaxation in Molecular systems | Classical and DFT Molecular Dynamics, Lattice dynamics | VASP |
Bettina SCHWAIGHOFER | CS | Investigating oxygen dynamics in solid metal oxides using Ab-initio MD | Ab initio MD | |
| Eric PELLEGRINI | CS | MDanse | ||
| Shervin NOURBAKHSH | CS |