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.  



Opening words (Elisa)

ILL Cluster presentation (Holger Gebhard)

HPC centers presentation (Marie-Bernadette Lepetit)

9:30Soft matter session
Chair: Tilo Seydel
10:30Coffee Break
11:00Magnetism session
Chair: Marie-Bernadette Lepetit
12:15Lunch Break
13:45Nuclear Physics and Condensed Matter session
Chair: Martin Boehm
15:00Closing words and Coffee


Soft Matter session

Chair: Tilo Seydel

NameGroupSubjectSimulation kindSoftware
Matteo CHAMCHOUMSpectroscopyInterpolyelectrolyte complexesCoarse grain model of repulsive interacting spheresLAMMPS
Benoit COASNETheoryAdsorption and transport in nanoporous mediaClassical Monte Carlo + Molecular dynamicsHome made code + LAMMPS, DLPOLY, etc.
Serena COZZOLINOLSSInteraction of surfactants and polymers with biomimetic surfacesSCFSfbox
Martin FIELDTheoryHybrid 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 GENOVESETheory - CEA MEMFirst principles investigation of protein -protein and protein-ligand interactionsDensity Functional theory calculation on large-scale supercomputers via automated workflow managements 
Miguel GONZALEZCSStructure and dynamics of ionic and H-bonded liquidsClassical Molecular Dynamics (Force field based)DL_POLY and Gromacs / ILL cluster
Tatiana MOROZOVATheoryComputational Soft Matter & BiophysicsAtomistic & Coarse-Grained (CG) Molecular Dynamics Simulations

Atomistic Simulations - Gromacs (sometimes with Plumed for the US); CG simulations - HOOMD-Blue

Stefano MOSSATheory (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



CRG-SpectroscopyLipoproteins (LDL)Simulations on the protein apo-B100 and LDL.Alphafold and coarsed grain simulations.


Magnetism session

Chair: Marie-Bernadette Lepetit

NameGroupSubjectSimulation kindSoftware
Rasmus CHRISTIANSENSpectroscopyModelling of inelastic neutron scattering of finite spin systemsExact diagonalisation - model hamiltonianLocal code in Matlab
Henry FISCHERDiffractionRMC for magnetic PDF-analysis (diffuse magnetic scattering)RMC for magnetic PDF-analysis (diffuse magnetic scattering)Spinvert
Geetanjali GIRITheoryAb initio quantum chemistry simulations for strongly correlated systems  
Julien LEVEQUETheoryMagnetism and multiferroicsMulti reference, DFT and Monte-Carlo methods

RelaxSE, Molcas, Crystal and own MC code (python+fortran)

Elisa REBOLINICSMagnetic excitations in strongly-correlated systemsDFT and multireference WF calculationsMolcas, Crystal and RelaxSE
Tobias WEBERCSNew spin wave simulation module of Takin.  
Andrew WILDESDiffractionModelling magnetic short-ranged order in frustrated magnetic systemsReverse Monte-Carlo, combined with Rietveld analysis.spinvert
Mike ZHITOMIRSKYTheoryTheoretical  magnetism. Phase transitions, phase diagrams, state selection spin dynamicsMonte Carlo simulations, minimization in complex energy landscapes, ab-initio spin dynamicsFortran 77, 95; mpi


Nuclear Particle and Condensed matter session

Chair: Martin Boehm

NameGroupSubjectSimulation kindSoftware
NPPStructure of Atomic NucleiGeant4 MonteCarlo simulations and multidimensional (<=3) histogram sortingGeant4/Root/"Home made"
Mohamed AOUANECSProbe of the potential energy surface through DFTDFT 
Arianna D'ANGELOCSWater diffusion inside imogolite nanotubes: a Molecular Dynamics study"MD 
Markus HOLTZMANNTheoryQuantum Monte Carlo simulations from electrons to phonons...  
Chengyang LIAOCSProton conduction in solid oxide fuel cellsDFTVasp
Stephane ROLSCSVibrations, phonons and structural relaxation in Molecular systemsClassical and DFT Molecular Dynamics, Lattice dynamicsVASP


CSInvestigating oxygen dynamics in solid metal oxides using Ab-initio MDAb initio MD