Vibroscopy Demonstration#
This tutorial is a demonstration of the AiiDA-Vibroscopy package. It is intended to:
Give a brief overview of ab-initio phonons and vibrational spectra (IR and Raman), in the non-resonant first-order regime.
Show how the results of these workflows can be explored and easily post-processed.
Demonstrate the general framework using different functionals, among which DFT+U+V.
Interacting with the tutorial#
The tutorial is divided into a number of sections, most of which are written Jupyter notebook, that can be run within the Conda environment provided in environment.yaml
.
Using Binder#
The easiest way to run the notebooks is to click on the Binder badge below, which will launch a Binder instance with the environment pre-installed.
Alternatively, any page with a 🚀 icon can be launched in Binder by clicking on it.
Locally#
Alternatively, you can run the tutorial locally, by following the instructions below.
Install the tutorial#
First, clone the tutorial repository:
git clone
Then, install the tutorial environment using mamba:
mamba env create -f environment.yml
Finally, activate the environment:
mamba activate aiida-vibroscopy-demo
Then, start the Jupyter notebook server:
jupyter lab