Molecular Dynamics and Lattice Dynamics to Analyse Neutron Scattering Experiments

Main topic: Materials and Neutron Scattering Instrument Modelling

September 24th-28th 2018 - Puerto de la Cruz, Tenerife​, Spain


  1. Scope: Simulation of Inelastic Neutron Scattering using McStas and material dynamics models
  2. Documents
  3. Date and Venue, Logistics
  4. Cost/Registration: Registration is closed. All seats have been allocated.
  5. Programme
  6. Software: VirtualBox, running a custom Ubuntu 16.04 system with pre-installed software
  7. Contact:
  8. DropBox with material from the school

The initial ISIS registration page is <>

DropBox with material from the school (presentations, data files, ...)

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

Poster​​​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.

MDANSE 2018 is focused on the calculation of materials dynamics, e.g. dynamic structure factor S(q,w) vibrational properties, using both DFT and classical MD codes. This calculation will then be forwarded to full virtual experiments of neutron scattering spectrometers in order to produce realistic simulated data, such as inelastic and quasi-elastic neutron scattering intensity. A set of representative spectrometer descriptions will be proposed to attendees, together with the so-called scattering kernels which model the neutron-matter interaction.​

This school is the continuation of MDANSE 2012 and 2014 at the ILL, and MDANSE 2016 in ISIS series. It also relates to previous neutron scattering instrument simulation McStas schools/workshops in 2006-2016​.

The school targets scientists with confirmed knowledge in inelastic scattering and/or materials modelling, whereas previous such schools were more oriented towards beginners. It will consist mainly in practicals and hands-on sessions.

This MDANSE event will build a bridge between the two communities: materials and neutron scattering instrument modelling.


Date and Venue, Logistics

The school will take place in Hotel Be.Live Orotava, Puerto de la Cruz, Tenerife, Spain  from September 24th to 28th.

There will be an excursion to the Teide volcano, most probablyWednesday on  25th afternoon.

The address of the venue is:Be.Live

The nearest and recommended airport is Tenerife North (TFN). From there, use the local bus network towards Puerto de la Cruz:

You may as well reach South (TFS) Airport. Then get the:

Cost/Registration: Registration is closed. All seats have been allocated.

The fee covers full accommodation (hotel and all meals), teaching materials, smiles and sun.

All successful applicants are requested to pay the registration fee of 200 euros. Use bank transfer information:
Bank: Banque Rhone-Alpes, Grenoble Entreprises
Holder: Institut Laue Langevin​
IBAN: FR76 1046 8024 6416 9496 0020 013
Amount: 200 euros
Please Specify "22012DW216000 MDANSE" as comment for the transfer


The tentative programme (subject to changes) is indicated here.

Updated Sept 9th 2018 [ PDF | PNG ]

Software: VirtualBox, running a custom Ubuntu 16.04 system with pre-installed software

Participants are requested to install VirtualBox on their computer. We shall provide a USB key with a virtual machine having all required software pre-installed. You need to make sure you have about 30 Gb of disk space available on your computer. It is best to have 8 Gb of physical memory.

Installed software includes:


Funding: This school was made possible thanks to

MDANSE 2018 - 24th-29th Sept in Tenerife. Page updated Sept 9th 2018.