Simulation of Inelastic Neutron Scattering Spectra Using OCLIMAX

J Chem Theory Comput. 2019 Mar 12;15(3):1974-1982. doi: 10.1021/acs.jctc.8b01250. Epub 2019 Feb 20.


Studying the vibration of atoms is of fundamental importance and can provide critical insight for the understanding of materials behavior, such as structure and phase transition, thermodynamics, and chemical reactions. The atomic vibration can be probed using vibrational spectroscopy with various incident particles such as photons, neutrons, or electrons. A major challenge when applying these techniques is often how to interpret the vibrational spectra and how to make connections to the theory. To this end, methods that can simulate the spectra from atomistic models are highly desired. In this paper, we present a program developed for the simulation of inelastic neutron scattering spectra. It has many new and useful features that were not previously available and will greatly facilitate the analysis and understanding of inelastic neutron scattering data.