Published December 1, 2020
| Version 1.0.2
Software
Open
FHI-vibes: Ab initio Vibrational Simulations
- 1. Fritz Haber Institute of the Max Planck Society, Berlin, Germany
Description
FHI-vibes is a python package for calculating, analyzing, and understanding the vibrational properties of solids from first principles. FHI-vibes is intended to seamlessly bridge between the harmonic approximation and fully anharmonic molecular dynamics simulations. To this end, FHI-vibes builds on several existing packages and interfaces them in a consistent and user-friendly fashion.
Notes
This project was supported by TEC1p (the European Research Council (ERC) Horizon 2020 research and innovation programme, grant agreement No. 740233), BigMax (the Max Planck Society's Research Network on Big-Data-Driven Materials-Science), and the NOMAD pillar of the FAIR-DI e.V. association.
Files
fhi-vibes-v1.0.2.zip
Files
(6.6 MB)
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