Computing inelastic neutron scattering spectra from molecular dynamics trajectories

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 informati...

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Bibliographic Details
Main Authors: Thomas F. Harrelson, Makena Dettmann, Christoph Scherer, Denis Andrienko, Adam J. Moulé, Roland Faller
Format: Article
Language:English
Published: Nature Publishing Group 2021-04-01
Series:Scientific Reports
Online Access:https://doi.org/10.1038/s41598-021-86771-5

Internet

https://doi.org/10.1038/s41598-021-86771-5

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