MDANSE 2018

Scope: Simulation of Inelastic Neutron Scattering using McStas and  material dynamics models

The n​eutron scattering technique is a perfect tool to measure the density of states, the intra-molecular and dispersion relations in materials, complementary to x-rays due to different interaction cross sections. Given the increasing complexity of the materials studied nowadays, the use of computational tools has become essential to complement and help in the understanding of the experimental data. In particular, DFT and MD calculations are indispensable to interpret measured neutron vibrational density of states or phonon dispersion curves. Therefore the school will be focused on showing how computational codes can be applied to calculate experimental spectra. As such this school is at the interface between computational and experimental scientists and we intend to bring together both communities. The expected attendees will be either scientists with a strong computational background and collaborating with experimental groups (in particular neutron scattering users) or experimentalists with some previous knowledge of electronic-structure calculations and/or force-field based simulations. Both will learn how to use existing modern tools to compute the measured signal (includi​ng instrument effects) starting from an initial structure, down to the neutron scattering intensity, helping to bridge the gap between experiment and simulation.

MDANSE 2018 school intends to train neutron scientists to better design new instruments, but also to make better use of the allocated beam time. It has specialized scope (inelastic scattering, material modelling) and covers many existing or planned neutron scattering instruments. The school will not focus on the data analysis, but rather on all aspects of simulation, from materials to instruments, and present an integrated pipeline.

Preparing data for neutron scattering virtual experiments:

• Initial input: atomic configuration (CIF, PDB, data bases, ...)
• Phonons in single crystals (lattice dynamics, ASE, PhonoPy, VASP, QE, ...)
• Vibrational modes in powders and liquids (MD trajectories, nMoldyn/MDANSE)
• Magnons (SpinW)
• Cross sections from simple models (S(a,b), ENDF, Nuclear data bases)

McStas inelastic neutron scattering spectrometers models:

• Triple-Axis Spectrometers and multiplexed versions
• Time of Flight Spectrometers
• Molecular spectroscopy
• QENS

McStas scattering kernels:

• Incoherent scatterer
• Liquids/Powders (Isotropic Sqw)
• Single crystal inelastic scattering
• Single crystal mixed with other kernel
• Structure (diffraction: powder, single crystal)

Full simulation pipeline:

• DFT/MD → McStas format → Virtual experiments
• Data treatment can be done using Mantid and similar tools
   

The deadline for registration is the 31st May 2018.

For additional information, contact mdanse2018@ill.fr

Fees : 200 Euro

This fee will cover full accommodation, teaching materials, smiles and sun. 

Maximum available spaces: 25.

The organization committee :

• E. Farhi (ILL),
• M. A. Gonzalez (ILL),
• S. Mukhopadhyay (ISIS),
• F. Fernandez-Alonso (ISIS),
• P. Willendrup (ESS/DTU),
• J. Taylor  (ESS/DMSC),
• ​T. Rod​ (ESS/DMSC)