Conveners
Data Evaluation & Software 2
- Mads Bertelsen (European Spallation Source)
- Andreas Stadler (FZ Jülich)
Three-axes spectroscopy (TAS) is a well-established method that has not substantially changed in the past decades of its use. Nowadays, with increasing demand and limited availability of TAS, application of AI methods is one option to increase their efficiency. From an AI perspective, TAS experiments collect noisy observations of a 2D intensity function to investigate a material of interest....
Chopper spectrometers produce large 4-dimensional inelastic neutron scattering (INS) datasets, allowing investigations of vibrational and magnetic properties of materials over large regions of momentum-energy (Q-E) space. While software (e.g. Horace) exist to enable visualisation and analysis of such data, computational challenges remain for the simulation and fitting of vibrational...
Modern materials often exhibit a considerable portion of structural disorder, playing a key role in their functionalities. In order to characterise local atomic arrangements and short-range correlations one has to study the shape of Bragg lines and the distribution of diffuse scattering below and between them.
To extract information from experimental data one has to compare model-based...
The structure and dynamics of materials can be studied on the atomic level with neutron and X-ray scattering experiments as well as molecular dynamics (MD) simulations. We connect experimental data with MD simulations to further enhance the simulations and obtain forcefields that are able to reproduce the measured structure and dynamics.
On the example of water, we establish a workflow of...
