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...
| Main Authors: | , , , , , |
|---|---|
| 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 |