Figure 3
From: Computing inelastic neutron scattering spectra from molecular dynamics trajectories
(a) Comparison between experimental INS spectrum, DFT simulated spectrum, and MD simulated spectrum. The MD spectrum was convolved by a Gaussian of width 0.01E, where E is the energy transfer. (b) The INS spectrum calculated from the normal modes of a supercell of the DFT structure using the MD forcefield is also plotted.
