Computing inelastic neutron scattering spectra from molecular dynamics trajectories
Abstract
Inelastic neutron scattering (INS) provides a weighted density of phonon modes. Currently, INS spectra can only be interpreted for perfectly crystalline materials because of high computational cost for electronic simulations. INS has the potential to provide detailed morphological information if sufficiently large volumes and appropriate structural variety are simulated. Here, we propose a method that allows direct comparison between INS data...
Paper Details
Title
Computing inelastic neutron scattering spectra from molecular dynamics trajectories
Published Date
Apr 12, 2021
Journal
Volume
11
Issue
1
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