Vibroscopy Demonstration#

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This tutorial is a demonstration of the AiiDA-Vibroscopy package. It is intended to:

  1. Give a brief overview of ab-initio phonons and vibrational spectra (IR and Raman), in the non-resonant first-order regime.

  2. Show how the results of these workflows can be explored and easily post-processed.

  3. 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.

Binder

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