As the materials being studied by neutron techniques become more complex, the link between computer modeling and experimental data is becoming increasingly important. However, the access to the most suitable and state-of-the-art modeling techniques is generally limited by an individual experimental scientist’s lack of modeling experience and local expertise. This creates an energy barrier to the most suitable and detailed data analysis that is often not overcome.
Neutron scattering, and in particular inelastic neutron scattering is very amenable to computer modeling. Furthermore, in the majority of cases, the interpretation of experimental spectra is not possible without the use of computer simulations.
This workshop will bring together atomistic modeling experts with neutron scattering users to teach the modeling techniques and also provide the opportunity for the two communities to discuss current limitations, new capabilities, and future developments. Through a combination of lectures and hands-on tutorials, the participants will be introduced to Density Functional Theory (DFT) calculation methods with particular emphasis on vibrational analysis.
The examples and practical sessions will use CASTEP and CP2K. We will also present the newly released OClimax software for modeling inelastic neutron scattering (INS) data—OClimax can generate the spectra of direct and indirect geometries for INS spectrometers from the output of ab-initio calculations.
This workshop will also be an opportunity to discuss current research projects with modeling experts to find the best solutions to their problems or indeed inspire new solutions and methods.
Introduction to electronic structure calculations and DFT
Plane waves and localized basis sets methodologies
Use of CASTEP and CP2K
Vibrational analysis using DFT
Calculation of INS spectra using O'Climax code
Keith Refson, Royal Holloway, UK
Greg Schenter, PNNL, US
Shaun Kathmann, PNNL, US
Timmy Ramirez-Cuesta, YQ Cheng, Matt Tucker, Luke Daemen