Venue: Nordita, Stockholm
Date: Tuesday 20 November 2018, 12:00 – 18:00, followed by dinner
Organizers: Alexander Balatsky, Johan Hellsvik, Martin Månsson
Scope: Work meeting on machine learning techniques for inelastic neutron scattering, with a focus on magnetic excitations in organometallic materials.
Motivation: A central activity for us in Stockholm is the work we pursue to extend the Organic Materials Database (OMDB) to include magnetic excitation spectra. The OMDB is an open database at Nordita that is hosting about 25,000 electronic band structures, density of states and other properties for synthesized 3-dimensional organic crystals. The web interface of the OMDB offers various search tools for the identification of novel functional materials such as band structure pattern matching and density of states similarity search. In this work we extend the OMDB to include magnetic excitation properties. For inelastic neutron scattering we focus on the dynamical structure factor S(Q, ω) which contains information on the excitation modes of the material. We introduce a new dataset containing atomic magnetic moments and Heisenberg exchange parameters for which we calculate the spin wave spectra and dynamic structure factor with linear spin wave theory and atomistic spin dynamics.