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Euphonic: inelastic neutron scattering simulations from force constants and visualization tools for phonon properties

Interpretation of vibrational inelastic neutron scattering spectra of complex systems is frequently reliant on accompanying simulations from theoretical models. Ab initio codes can routinely generate force constants, but additional steps are required for direct comparison with experimental spectra....

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Detalles Bibliográficos
Autores principales: Fair, Rebecca, Jackson, Adam, Voneshen, David, Jochym, Dominik, Le, Duc, Refson, Keith, Perring, Toby
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9721333/
https://www.ncbi.nlm.nih.gov/pubmed/36570656
http://dx.doi.org/10.1107/S1600576722009256
Descripción
Sumario:Interpretation of vibrational inelastic neutron scattering spectra of complex systems is frequently reliant on accompanying simulations from theoretical models. Ab initio codes can routinely generate force constants, but additional steps are required for direct comparison with experimental spectra. On modern spectrometers this is a computationally expensive task due to the large data volumes collected. In addition, workflows are frequently cumbersome as the simulation software and experimental data analysis software often do not easily interface to each other. Here a new package, Euphonic, is presented. Euphonic is a robust, easy to use and computationally efficient tool designed to be integrated into experimental software and able to interface directly with the force constant matrix output of ab initio codes.