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,
- Scope: Simulation of
Inelastic Neutron Scattering using McStas and material
- Date and Venue, Logistics
- Cost/Registration: Registration is
closed. All seats have been allocated.
- Software: VirtualBox, running
a custom Ubuntu 16.04 system with pre-installed software
- Contact: email@example.com
- DropBox with material from the school
of Inelastic Neutron Scattering using McStas and material dynamics
neutron 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 (including 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,
2016 in ISIS series. It also relates to previous neutron
scattering instrument simulation McStas schools/workshops in
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.
- Poster [ PDF | PNG ]
- Initial announcement [ PDF
- Programme [ PDF
| PNG ]
- All documents are here.
Date and Venue,
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 Orotava, Tenerife, Av. Aguilar y Quesada, 3, 38400
Puerto de la Cruz. Phone +34 922 36 88 60. See it on Google
- With the bus lines (343,102), drop down at the bus stop
"Tucan' and walk down the 'Camino Sitio Litre'. Then turn right
at the end of the camino to reach the 'Calle de Valois' and the
'Avenida Aguilar y Quesada'. The hotel is about 400 m away from
the bus stop.
- The weather is definitively sunny, and not too hot (max 21-27
- The all inclusive dates for the school are Sept. 23rd
evening-29th morning, and hotel is booked for this period.
Lessons and practicals will take place on Sept 24-28th.
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:
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
VirtualBox, running a custom Ubuntu 16.04 system with
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.
- Install the "Extension pack"
- file is e.g.: Oracle_VM_VirtualBox_Extension_Pack-5.2.12.vbox-extpack
- Simply double click on it. This allows to use USB
devices (keys, disks...).
- Linux host system: open a terminal, type: sudo
adduser $USER vboxusers
- When gievn the USB key, double click the "ova"
icon. VirtualBox will then launch and add a new "virtual
machine" into VirtualBox main window (left panel). A
"VirtualBox VMs" folder will be created on your computer,
and the machine will be stored there as a set of files. Once
validated, importation take 5-10 minutes, and will use about
30 Gb of disk space.
- Make sure you check the 'Reinitialize MAC address'
to avoid network conflicts.
- Attach all of your CPU's to it to benefit from
- Attach half of your physical memory to it.
Installed software includes:
- Ubuntu 16.04 system, Mantid, McStas and associated tools
(cif2hkl, ...), ASE and PhonoPy, ABINIT, VASP, LAMMPS,
GROMACS, QuantumEspresso, Matlab (trial version), iFit,
LAMP, SpinWave, MDANSE (ex. nMoldyn)
Funding: This school was made possible thanks to
- E. Farhi (ILL)
- M. A. Gonzalez (ILL)
- S. Mukhopadhyay (ISIS)
- F. Fernandez-Alonso (ISIS) [excused]
- P. Willendrup (ESS/DTU)
- E. Knudsen (DTU)
- J. Taylor (ESS/DMSC) [excused]
- T. Rod (ESS/DMSC)
- Your generous registration !
MDANSE 2018 - 24th-29th Sept in
Tenerife. Page updated Sept 9th 2018.