AiiDA plugin for vibrational spectoscopy using Quantum ESPRESSO.
Project description
aiida-vibroscopy
AiiDA plugin that uses finite displacements and fields to compute phonon properties, dielectric, Born effective charges, Raman and non-linear optical susceptibility tensors, coming with lots of post-processing tools to compute infrared and Raman spectra in different settings.
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Installation
To install from PyPI, simply execute:
pip install aiida-vibroscopy
or when installing from source:
git clone https://github.com/bastonero/aiida-vibrosopy
pip install .
License
The aiida-vibroscopy
plugin package is released under a special academic license.
See the LICENSE.txt
file for more details.
Acknowlegements
We acknowledge support from:
- the U Bremen Excellence Chairs program funded within the scope of the Excellence Strategy of Germany’s federal and state governments;
- the MAPEX Center for Materials and Processes.
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