Following the success of MDANSE Schools in 2012, 2014, 2016 and 2018, MDANSE 2022 focusses on calculations of dynamics and vibrational properties of materials through dynamic structure factor S(q,ꞷ) using both DFT lattice dynamics and classical molecular dynamics (MD) codes in order to produce realistic simulated data, such as inelastic and quasi-elastic neutron scattering spectrum. ​
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Through hands-on tutorials this school will show how widely-available simulation tools can be applied to the interpretation of neutron scattering data, particularly INS and QENS experiments. The school focuses mainly the practical aspects of running and analysing simulations so that, numerical and experimental data can be directly compared and simulations can then be investigated in atomic detail.

In addition to this, the integration of the calculated dynamic structure factor with instrument simulations to do full virtual experiments will also be discussed.

The expected attendees will be either neutron scientists with a good computational background, or computational scientist willing to do neutron experiments. Attendees will learn how to use existing computational tools to compute the measured signal starting from an initial structure, down to the neutron scattering intensity, helping to bridge the gap between experiment and simulation. Some previous knowledge of electronic-structure calculations and/or force-field based simulations is expected.

This school will provide ample opportunities for collaborations and networking between neutron scientists, instrument simulators and computational chemists. We encourage early career researchers to apply to get exposure in this emerging field of science in very friendly and supportive environment.

The school is designed for providing hands-on practical training, so the number of participants is limited to 20. In order to select candidates, we request applicants to state briefly their scientific fields of interest, why they would like to attend the school and previous experience with computer simulations. ​